Crystal system |
orthorhombic |
Space group number |
53 |
Hermann-Mauguin |
Pmna |
Hall |
-P 2ac 2 |
Point group |
mmm |
Normalized formula |
Ni(C4N3)2 |
The number of formula units per unit cell |
2 |
The total number of atoms per unit cell |
30 |
The number of inequivalent sites per unit cell |
6 |
Structure search |
MP |
a (Å) |
6.9032 |
b (Å) |
5.4105 |
c (Å) |
12.6351 |
α (deg.) |
90.000 |
β (deg.) |
90.000 |
γ (deg.) |
90.000 |
Volume (Å3) |
471.919 |
Density (g/cm3) |
1.681 |
DFT calculations (details) | |
---|---|
Formation energy (vs. elemental phases) |
420.9 meV/atom |
Formation energy above hull |
|
Compounds with the same formula: Ni(C4N3)2 |
1 entry found |
Compounds with the same elements: Ni-C-N |
8 entries found |
Binary compounds in Ni-C system |
1 entry found |
Binary compounds in Ni-N system |
10 entries found |
Binary compounds in C-N system |
No entries found |
DFT calculations (details) | |
---|---|
Magnetic ordering |
non-magnetic |
Total magnetic moment |
0.00 μB/cell |
Averaged magnetic moment |
0.00 μB/atom |
Magnetic polarization, Js = μ0Ms |
0.00 T (= 0.0 emu/cm3) |
index | species | w | x | y | z | m (μB) | Esoc100 (meV) | Esoc001 (meV) |
---|---|---|---|---|---|---|---|---|
1 | Ni | 2a | 0.000000 | 0.500000 | 0.500000 | 0.00 | . | . |
2 | Ni | 2a | 0.000000 | 0.000000 | 0.000000 | 0.00 | . | . |
3 | C | 4h | 0.567389 | 0.000000 | 0.713628 | -0.00 | . | . |
4 | C | 4h | 0.567389 | 0.500000 | 0.786372 | -0.00 | . | . |
5 | C | 4h | 0.432611 | 0.000000 | 0.286372 | -0.00 | . | . |
6 | C | 4h | 0.432611 | 0.500000 | 0.213628 | -0.00 | . | . |
7 | C | 4h | 0.375695 | 0.000000 | 0.637572 | 0.00 | . | . |
8 | C | 4h | 0.375695 | 0.500000 | 0.862428 | 0.00 | . | . |
9 | C | 4h | 0.624305 | 0.000000 | 0.362428 | 0.00 | . | . |
10 | C | 4h | 0.624305 | 0.500000 | 0.137572 | 0.00 | . | . |
11 | C | 8i | 0.276106 | 0.171397 | 0.597585 | -0.00 | . | . |
12 | C | 8i | 0.276106 | 0.328603 | 0.902415 | -0.00 | . | . |
13 | C | 8i | 0.723894 | 0.171397 | 0.402415 | -0.00 | . | . |
14 | C | 8i | 0.276106 | 0.671397 | 0.902415 | -0.00 | . | . |
15 | C | 8i | 0.723894 | 0.828603 | 0.402415 | -0.00 | . | . |
16 | C | 8i | 0.723894 | 0.671397 | 0.097585 | -0.00 | . | . |
17 | C | 8i | 0.276106 | 0.828603 | 0.597585 | -0.00 | . | . |
18 | C | 8i | 0.723894 | 0.328603 | 0.097585 | -0.00 | . | . |
19 | N | 8i | 0.190104 | 0.308653 | 0.557806 | 0.00 | . | . |
20 | N | 8i | 0.190104 | 0.191347 | 0.942194 | 0.00 | . | . |
21 | N | 8i | 0.809896 | 0.308653 | 0.442194 | 0.00 | . | . |
22 | N | 8i | 0.190104 | 0.808653 | 0.942194 | 0.00 | . | . |
23 | N | 8i | 0.809896 | 0.691347 | 0.442194 | 0.00 | . | . |
24 | N | 8i | 0.809896 | 0.808653 | 0.057806 | 0.00 | . | . |
25 | N | 8i | 0.190104 | 0.691347 | 0.557806 | 0.00 | . | . |
26 | N | 8i | 0.809896 | 0.191347 | 0.057806 | 0.00 | . | . |
27 | N | 4h | 0.726233 | 0.000000 | 0.776548 | 0.00 | . | . |
28 | N | 4h | 0.726233 | 0.500000 | 0.723452 | 0.00 | . | . |
29 | N | 4h | 0.273767 | 0.000000 | 0.223452 | 0.00 | . | . |
30 | N | 4h | 0.273767 | 0.500000 | 0.276548 | 0.00 | . | . |
site i | site j | distance (Å) | Jij (meV) | ||||
---|---|---|---|---|---|---|---|
1 | Ni | 2a | 2 | Ni | 2a | 6.87 | . |
1 | Ni | 2a | 3 | C | 4h | 4.85 | . |
1 | Ni | 2a | 4 | C | 4h | 4.69 | . |
1 | Ni | 2a | 5 | C | 4h | 4.85 | . |
1 | Ni | 2a | 6 | C | 4h | 4.69 | . |
1 | Ni | 2a | 7 | C | 4h | 4.13 | . |
1 | Ni | 2a | 8 | C | 4h | 5.26 | . |
1 | Ni | 2a | 9 | C | 4h | 4.13 | . |
1 | Ni | 2a | 10 | C | 4h | 5.26 | . |
1 | Ni | 2a | 11 | C | 8i | 2.88 | . |
1 | Ni | 2a | 12 | C | 8i | 5.51 | . |
1 | Ni | 2a | 13 | C | 8i | 2.88 | . |
1 | Ni | 2a | 14 | C | 8i | 5.51 | . |
1 | Ni | 2a | 15 | C | 8i | 2.88 | . |
1 | Ni | 2a | 16 | C | 8i | 5.51 | . |
1 | Ni | 2a | 17 | C | 8i | 2.88 | . |
1 | Ni | 2a | 18 | C | 8i | 5.51 | . |
1 | Ni | 2a | 19 | N | 8i | 1.82 | . |
1 | Ni | 2a | 20 | N | 8i | 5.98 | . |
1 | Ni | 2a | 21 | N | 8i | 1.82 | . |
1 | Ni | 2a | 22 | N | 8i | 5.98 | . |
1 | Ni | 2a | 23 | N | 8i | 1.82 | . |
1 | Ni | 2a | 24 | N | 8i | 5.98 | . |
1 | Ni | 2a | 25 | N | 8i | 1.82 | . |
1 | Ni | 2a | 26 | N | 8i | 5.98 | . |
1 | Ni | 2a | 27 | N | 4h | 4.81 | . |
1 | Ni | 2a | 28 | N | 4h | 3.40 | . |
1 | Ni | 2a | 29 | N | 4h | 4.81 | . |
1 | Ni | 2a | 30 | N | 4h | 3.40 | . |
2 | Ni | 2a | 3 | C | 4h | 4.69 | . |
2 | Ni | 2a | 4 | C | 4h | 4.85 | . |
2 | Ni | 2a | 5 | C | 4h | 4.69 | . |
2 | Ni | 2a | 6 | C | 4h | 4.85 | . |
2 | Ni | 2a | 7 | C | 4h | 5.26 | . |
2 | Ni | 2a | 8 | C | 4h | 4.13 | . |
2 | Ni | 2a | 9 | C | 4h | 5.26 | . |
2 | Ni | 2a | 10 | C | 4h | 4.13 | . |
2 | Ni | 2a | 11 | C | 8i | 5.51 | . |
2 | Ni | 2a | 12 | C | 8i | 2.88 | . |
2 | Ni | 2a | 13 | C | 8i | 5.51 | . |
2 | Ni | 2a | 14 | C | 8i | 2.88 | . |
2 | Ni | 2a | 15 | C | 8i | 5.51 | . |
2 | Ni | 2a | 16 | C | 8i | 2.88 | . |
2 | Ni | 2a | 17 | C | 8i | 5.51 | . |
2 | Ni | 2a | 18 | C | 8i | 2.88 | . |
2 | Ni | 2a | 19 | N | 8i | 5.98 | . |
2 | Ni | 2a | 20 | N | 8i | 1.82 | . |
2 | Ni | 2a | 21 | N | 8i | 5.98 | . |
2 | Ni | 2a | 22 | N | 8i | 1.82 | . |
2 | Ni | 2a | 23 | N | 8i | 5.98 | . |
2 | Ni | 2a | 24 | N | 8i | 1.82 | . |
2 | Ni | 2a | 25 | N | 8i | 5.98 | . |
2 | Ni | 2a | 26 | N | 8i | 1.82 | . |
2 | Ni | 2a | 27 | N | 4h | 3.40 | . |
2 | Ni | 2a | 28 | N | 4h | 4.81 | . |
2 | Ni | 2a | 29 | N | 4h | 3.40 | . |
2 | Ni | 2a | 30 | N | 4h | 4.81 | . |
3 | C | 4h | 4 | C | 4h | 2.86 | . |
3 | C | 4h | 5 | C | 4h | 5.48 | . |
3 | C | 4h | 6 | C | 4h | 6.94 | . |
3 | C | 4h | 7 | C | 4h | 1.64 | . |
3 | C | 4h | 8 | C | 4h | 3.55 | . |
3 | C | 4h | 9 | C | 4h | 4.45 | . |
3 | C | 4h | 10 | C | 4h | 6.01 | . |
3 | C | 4h | 11 | C | 8i | 2.66 | . |
3 | C | 4h | 12 | C | 8i | 3.59 | . |
3 | C | 4h | 13 | C | 8i | 4.18 | . |
3 | C | 4h | 14 | C | 8i | 3.59 | . |
3 | C | 4h | 15 | C | 8i | 4.18 | . |
3 | C | 4h | 16 | C | 8i | 5.28 | . |
3 | C | 4h | 17 | C | 8i | 2.66 | . |
3 | C | 4h | 18 | C | 8i | 5.28 | . |
3 | C | 4h | 19 | N | 8i | 3.67 | . |
3 | C | 4h | 20 | N | 8i | 4.02 | . |
3 | C | 4h | 21 | N | 8i | 4.17 | . |
3 | C | 4h | 22 | N | 8i | 4.02 | . |
3 | C | 4h | 23 | N | 8i | 4.17 | . |
3 | C | 4h | 24 | N | 8i | 4.77 | . |
3 | C | 4h | 25 | N | 8i | 3.67 | . |
3 | C | 4h | 26 | N | 8i | 4.77 | . |
3 | C | 4h | 27 | N | 4h | 1.35 | . |
3 | C | 4h | 28 | N | 4h | 2.92 | . |
3 | C | 4h | 29 | N | 4h | 6.52 | . |
3 | C | 4h | 30 | N | 4h | 6.47 | . |
4 | C | 4h | 5 | C | 4h | 6.94 | . |
4 | C | 4h | 6 | C | 4h | 5.48 | . |
4 | C | 4h | 7 | C | 4h | 3.55 | . |
4 | C | 4h | 8 | C | 4h | 1.64 | . |
4 | C | 4h | 9 | C | 4h | 6.01 | . |
4 | C | 4h | 10 | C | 4h | 4.45 | . |
4 | C | 4h | 11 | C | 8i | 3.59 | . |
4 | C | 4h | 12 | C | 8i | 2.66 | . |
4 | C | 4h | 13 | C | 8i | 5.28 | . |
4 | C | 4h | 14 | C | 8i | 2.66 | . |
4 | C | 4h | 15 | C | 8i | 5.28 | . |
4 | C | 4h | 16 | C | 8i | 4.18 | . |
4 | C | 4h | 17 | C | 8i | 3.59 | . |
4 | C | 4h | 18 | C | 8i | 4.18 | . |
4 | C | 4h | 19 | N | 8i | 4.02 | . |
4 | C | 4h | 20 | N | 8i | 3.67 | . |
4 | C | 4h | 21 | N | 8i | 4.77 | . |
4 | C | 4h | 22 | N | 8i | 3.67 | . |
4 | C | 4h | 23 | N | 8i | 4.77 | . |
4 | C | 4h | 24 | N | 8i | 4.17 | . |
4 | C | 4h | 25 | N | 8i | 4.02 | . |
4 | C | 4h | 26 | N | 8i | 4.17 | . |
4 | C | 4h | 27 | N | 4h | 2.92 | . |
4 | C | 4h | 28 | N | 4h | 1.35 | . |
4 | C | 4h | 29 | N | 4h | 6.47 | . |
4 | C | 4h | 30 | N | 4h | 6.52 | . |
5 | C | 4h | 6 | C | 4h | 2.86 | . |
5 | C | 4h | 7 | C | 4h | 4.45 | . |
5 | C | 4h | 8 | C | 4h | 6.01 | . |
5 | C | 4h | 9 | C | 4h | 1.64 | . |
5 | C | 4h | 10 | C | 4h | 3.55 | . |
5 | C | 4h | 11 | C | 8i | 4.18 | . |
5 | C | 4h | 12 | C | 8i | 5.28 | . |
5 | C | 4h | 13 | C | 8i | 2.66 | . |
5 | C | 4h | 14 | C | 8i | 5.28 | . |
5 | C | 4h | 15 | C | 8i | 2.66 | . |
5 | C | 4h | 16 | C | 8i | 3.59 | . |
5 | C | 4h | 17 | C | 8i | 4.18 | . |
5 | C | 4h | 18 | C | 8i | 3.59 | . |
5 | C | 4h | 19 | N | 8i | 4.17 | . |
5 | C | 4h | 20 | N | 8i | 4.77 | . |
5 | C | 4h | 21 | N | 8i | 3.67 | . |
5 | C | 4h | 22 | N | 8i | 4.77 | . |
5 | C | 4h | 23 | N | 8i | 3.67 | . |
5 | C | 4h | 24 | N | 8i | 4.02 | . |
5 | C | 4h | 25 | N | 8i | 4.17 | . |
5 | C | 4h | 26 | N | 8i | 4.02 | . |
5 | C | 4h | 27 | N | 4h | 6.52 | . |
5 | C | 4h | 28 | N | 4h | 6.47 | . |
5 | C | 4h | 29 | N | 4h | 1.35 | . |
5 | C | 4h | 30 | N | 4h | 2.92 | . |
6 | C | 4h | 7 | C | 4h | 6.01 | . |
6 | C | 4h | 8 | C | 4h | 4.45 | . |
6 | C | 4h | 9 | C | 4h | 3.55 | . |
6 | C | 4h | 10 | C | 4h | 1.64 | . |
6 | C | 4h | 11 | C | 8i | 5.28 | . |
6 | C | 4h | 12 | C | 8i | 4.18 | . |
6 | C | 4h | 13 | C | 8i | 3.59 | . |
6 | C | 4h | 14 | C | 8i | 4.18 | . |
6 | C | 4h | 15 | C | 8i | 3.59 | . |
6 | C | 4h | 16 | C | 8i | 2.66 | . |
6 | C | 4h | 17 | C | 8i | 5.28 | . |
6 | C | 4h | 18 | C | 8i | 2.66 | . |
6 | C | 4h | 19 | N | 8i | 4.77 | . |
6 | C | 4h | 20 | N | 8i | 4.17 | . |
6 | C | 4h | 21 | N | 8i | 4.02 | . |
6 | C | 4h | 22 | N | 8i | 4.17 | . |
6 | C | 4h | 23 | N | 8i | 4.02 | . |
6 | C | 4h | 24 | N | 8i | 3.67 | . |
6 | C | 4h | 25 | N | 8i | 4.77 | . |
6 | C | 4h | 26 | N | 8i | 3.67 | . |
6 | C | 4h | 27 | N | 4h | 6.47 | . |
6 | C | 4h | 28 | N | 4h | 6.52 | . |
6 | C | 4h | 29 | N | 4h | 2.92 | . |
6 | C | 4h | 30 | N | 4h | 1.35 | . |
7 | C | 4h | 8 | C | 4h | 3.92 | . |
7 | C | 4h | 9 | C | 4h | 3.88 | . |
7 | C | 4h | 10 | C | 4h | 7.08 | . |
7 | C | 4h | 11 | C | 8i | 1.26 | . |
7 | C | 4h | 12 | C | 8i | 3.85 | . |
7 | C | 4h | 13 | C | 8i | 3.93 | . |
7 | C | 4h | 14 | C | 8i | 3.85 | . |
7 | C | 4h | 15 | C | 8i | 3.93 | . |
7 | C | 4h | 16 | C | 8i | 6.54 | . |
7 | C | 4h | 17 | C | 8i | 1.26 | . |
7 | C | 4h | 18 | C | 8i | 6.54 | . |
7 | C | 4h | 19 | N | 8i | 2.33 | . |
7 | C | 4h | 20 | N | 8i | 4.19 | . |
7 | C | 4h | 21 | N | 8i | 4.23 | . |
7 | C | 4h | 22 | N | 8i | 4.19 | . |
7 | C | 4h | 23 | N | 8i | 4.23 | . |
7 | C | 4h | 24 | N | 8i | 6.18 | . |
7 | C | 4h | 25 | N | 8i | 2.33 | . |
7 | C | 4h | 26 | N | 8i | 6.18 | . |
7 | C | 4h | 27 | N | 4h | 2.99 | . |
7 | C | 4h | 28 | N | 4h | 3.79 | . |
7 | C | 4h | 29 | N | 4h | 5.28 | . |
7 | C | 4h | 30 | N | 4h | 5.35 | . |
8 | C | 4h | 9 | C | 4h | 7.08 | . |
8 | C | 4h | 10 | C | 4h | 3.88 | . |
8 | C | 4h | 11 | C | 8i | 3.85 | . |
8 | C | 4h | 12 | C | 8i | 1.26 | . |
8 | C | 4h | 13 | C | 8i | 6.54 | . |
8 | C | 4h | 14 | C | 8i | 1.26 | . |
8 | C | 4h | 15 | C | 8i | 6.54 | . |
8 | C | 4h | 16 | C | 8i | 3.93 | . |
8 | C | 4h | 17 | C | 8i | 3.85 | . |
8 | C | 4h | 18 | C | 8i | 3.93 | . |
8 | C | 4h | 19 | N | 8i | 4.19 | . |
8 | C | 4h | 20 | N | 8i | 2.33 | . |
8 | C | 4h | 21 | N | 8i | 6.18 | . |
8 | C | 4h | 22 | N | 8i | 2.33 | . |
8 | C | 4h | 23 | N | 8i | 6.18 | . |
8 | C | 4h | 24 | N | 8i | 4.23 | . |
8 | C | 4h | 25 | N | 8i | 4.19 | . |
8 | C | 4h | 26 | N | 8i | 4.23 | . |
8 | C | 4h | 27 | N | 4h | 3.79 | . |
8 | C | 4h | 28 | N | 4h | 2.99 | . |
8 | C | 4h | 29 | N | 4h | 5.35 | . |
8 | C | 4h | 30 | N | 4h | 5.28 | . |
9 | C | 4h | 10 | C | 4h | 3.92 | . |
9 | C | 4h | 11 | C | 8i | 3.93 | . |
9 | C | 4h | 12 | C | 8i | 6.54 | . |
9 | C | 4h | 13 | C | 8i | 1.26 | . |
9 | C | 4h | 14 | C | 8i | 6.54 | . |
9 | C | 4h | 15 | C | 8i | 1.26 | . |
9 | C | 4h | 16 | C | 8i | 3.85 | . |
9 | C | 4h | 17 | C | 8i | 3.93 | . |
9 | C | 4h | 18 | C | 8i | 3.85 | . |
9 | C | 4h | 19 | N | 8i | 4.23 | . |
9 | C | 4h | 20 | N | 8i | 6.18 | . |
9 | C | 4h | 21 | N | 8i | 2.33 | . |
9 | C | 4h | 22 | N | 8i | 6.18 | . |
9 | C | 4h | 23 | N | 8i | 2.33 | . |
9 | C | 4h | 24 | N | 8i | 4.19 | . |
9 | C | 4h | 25 | N | 8i | 4.23 | . |
9 | C | 4h | 26 | N | 8i | 4.19 | . |
9 | C | 4h | 27 | N | 4h | 5.28 | . |
9 | C | 4h | 28 | N | 4h | 5.35 | . |
9 | C | 4h | 29 | N | 4h | 2.99 | . |
9 | C | 4h | 30 | N | 4h | 3.79 | . |
10 | C | 4h | 11 | C | 8i | 6.54 | . |
10 | C | 4h | 12 | C | 8i | 3.93 | . |
10 | C | 4h | 13 | C | 8i | 3.85 | . |
10 | C | 4h | 14 | C | 8i | 3.93 | . |
10 | C | 4h | 15 | C | 8i | 3.85 | . |
10 | C | 4h | 16 | C | 8i | 1.26 | . |
10 | C | 4h | 17 | C | 8i | 6.54 | . |
10 | C | 4h | 18 | C | 8i | 1.26 | . |
10 | C | 4h | 19 | N | 8i | 6.18 | . |
10 | C | 4h | 20 | N | 8i | 4.23 | . |
10 | C | 4h | 21 | N | 8i | 4.19 | . |
10 | C | 4h | 22 | N | 8i | 4.23 | . |
10 | C | 4h | 23 | N | 8i | 4.19 | . |
10 | C | 4h | 24 | N | 8i | 2.33 | . |
10 | C | 4h | 25 | N | 8i | 6.18 | . |
10 | C | 4h | 26 | N | 8i | 2.33 | . |
10 | C | 4h | 27 | N | 4h | 5.35 | . |
10 | C | 4h | 28 | N | 4h | 5.28 | . |
10 | C | 4h | 29 | N | 4h | 3.79 | . |
10 | C | 4h | 30 | N | 4h | 2.99 | . |
11 | C | 8i | 12 | C | 8i | 3.94 | . |
11 | C | 8i | 13 | C | 8i | 3.95 | . |
11 | C | 8i | 14 | C | 8i | 4.71 | . |
11 | C | 8i | 15 | C | 8i | 4.37 | . |
11 | C | 8i | 16 | C | 8i | 7.54 | . |
11 | C | 8i | 17 | C | 8i | 1.85 | . |
11 | C | 8i | 18 | C | 8i | 7.08 | . |
11 | C | 8i | 19 | N | 8i | 1.08 | . |
11 | C | 8i | 20 | N | 8i | 4.40 | . |
11 | C | 8i | 21 | N | 8i | 3.84 | . |
11 | C | 8i | 22 | N | 8i | 4.81 | . |
11 | C | 8i | 23 | N | 8i | 4.58 | . |
11 | C | 8i | 24 | N | 8i | 6.93 | . |
11 | C | 8i | 25 | N | 8i | 2.71 | . |
11 | C | 8i | 26 | N | 8i | 6.65 | . |
11 | C | 8i | 27 | N | 4h | 3.95 | . |
11 | C | 8i | 28 | N | 4h | 3.92 | . |
11 | C | 8i | 29 | N | 4h | 4.82 | . |
11 | C | 8i | 30 | N | 4h | 4.43 | . |
12 | C | 8i | 13 | C | 8i | 7.08 | . |
12 | C | 8i | 14 | C | 8i | 1.85 | . |
12 | C | 8i | 15 | C | 8i | 7.54 | . |
12 | C | 8i | 16 | C | 8i | 4.37 | . |
12 | C | 8i | 17 | C | 8i | 4.71 | . |
12 | C | 8i | 18 | C | 8i | 3.95 | . |
12 | C | 8i | 19 | N | 8i | 4.40 | . |
12 | C | 8i | 20 | N | 8i | 1.08 | . |
12 | C | 8i | 21 | N | 8i | 6.65 | . |
12 | C | 8i | 22 | N | 8i | 2.71 | . |
12 | C | 8i | 23 | N | 8i | 6.93 | . |
12 | C | 8i | 24 | N | 8i | 4.58 | . |
12 | C | 8i | 25 | N | 8i | 4.81 | . |
12 | C | 8i | 26 | N | 8i | 3.84 | . |
12 | C | 8i | 27 | N | 4h | 3.92 | . |
12 | C | 8i | 28 | N | 4h | 3.95 | . |
12 | C | 8i | 29 | N | 4h | 4.43 | . |
12 | C | 8i | 30 | N | 4h | 4.82 | . |
13 | C | 8i | 14 | C | 8i | 7.54 | . |
13 | C | 8i | 15 | C | 8i | 1.85 | . |
13 | C | 8i | 16 | C | 8i | 4.71 | . |
13 | C | 8i | 17 | C | 8i | 4.37 | . |
13 | C | 8i | 18 | C | 8i | 3.94 | . |
13 | C | 8i | 19 | N | 8i | 3.84 | . |
13 | C | 8i | 20 | N | 8i | 6.65 | . |
13 | C | 8i | 21 | N | 8i | 1.08 | . |
13 | C | 8i | 22 | N | 8i | 6.93 | . |
13 | C | 8i | 23 | N | 8i | 2.71 | . |
13 | C | 8i | 24 | N | 8i | 4.81 | . |
13 | C | 8i | 25 | N | 8i | 4.58 | . |
13 | C | 8i | 26 | N | 8i | 4.40 | . |
13 | C | 8i | 27 | N | 4h | 4.82 | . |
13 | C | 8i | 28 | N | 4h | 4.43 | . |
13 | C | 8i | 29 | N | 4h | 3.95 | . |
13 | C | 8i | 30 | N | 4h | 3.92 | . |
14 | C | 8i | 15 | C | 8i | 7.08 | . |
14 | C | 8i | 16 | C | 8i | 3.95 | . |
14 | C | 8i | 17 | C | 8i | 3.94 | . |
14 | C | 8i | 18 | C | 8i | 4.37 | . |
14 | C | 8i | 19 | N | 8i | 4.81 | . |
14 | C | 8i | 20 | N | 8i | 2.71 | . |
14 | C | 8i | 21 | N | 8i | 6.93 | . |
14 | C | 8i | 22 | N | 8i | 1.08 | . |
14 | C | 8i | 23 | N | 8i | 6.65 | . |
14 | C | 8i | 24 | N | 8i | 3.84 | . |
14 | C | 8i | 25 | N | 8i | 4.40 | . |
14 | C | 8i | 26 | N | 8i | 4.58 | . |
14 | C | 8i | 27 | N | 4h | 3.92 | . |
14 | C | 8i | 28 | N | 4h | 3.95 | . |
14 | C | 8i | 29 | N | 4h | 4.43 | . |
14 | C | 8i | 30 | N | 4h | 4.82 | . |
15 | C | 8i | 16 | C | 8i | 3.94 | . |
15 | C | 8i | 17 | C | 8i | 3.95 | . |
15 | C | 8i | 18 | C | 8i | 4.71 | . |
15 | C | 8i | 19 | N | 8i | 4.58 | . |
15 | C | 8i | 20 | N | 8i | 6.93 | . |
15 | C | 8i | 21 | N | 8i | 2.71 | . |
15 | C | 8i | 22 | N | 8i | 6.65 | . |
15 | C | 8i | 23 | N | 8i | 1.08 | . |
15 | C | 8i | 24 | N | 8i | 4.40 | . |
15 | C | 8i | 25 | N | 8i | 3.84 | . |
15 | C | 8i | 26 | N | 8i | 4.81 | . |
15 | C | 8i | 27 | N | 4h | 4.82 | . |
15 | C | 8i | 28 | N | 4h | 4.43 | . |
15 | C | 8i | 29 | N | 4h | 3.95 | . |
15 | C | 8i | 30 | N | 4h | 3.92 | . |
16 | C | 8i | 17 | C | 8i | 7.08 | . |
16 | C | 8i | 18 | C | 8i | 1.85 | . |
16 | C | 8i | 19 | N | 8i | 6.93 | . |
16 | C | 8i | 20 | N | 8i | 4.58 | . |
16 | C | 8i | 21 | N | 8i | 4.81 | . |
16 | C | 8i | 22 | N | 8i | 3.84 | . |
16 | C | 8i | 23 | N | 8i | 4.40 | . |
16 | C | 8i | 24 | N | 8i | 1.08 | . |
16 | C | 8i | 25 | N | 8i | 6.65 | . |
16 | C | 8i | 26 | N | 8i | 2.71 | . |
16 | C | 8i | 27 | N | 4h | 4.43 | . |
16 | C | 8i | 28 | N | 4h | 4.82 | . |
16 | C | 8i | 29 | N | 4h | 3.92 | . |
16 | C | 8i | 30 | N | 4h | 3.95 | . |
17 | C | 8i | 18 | C | 8i | 7.54 | . |
17 | C | 8i | 19 | N | 8i | 2.71 | . |
17 | C | 8i | 20 | N | 8i | 4.81 | . |
17 | C | 8i | 21 | N | 8i | 4.58 | . |
17 | C | 8i | 22 | N | 8i | 4.40 | . |
17 | C | 8i | 23 | N | 8i | 3.84 | . |
17 | C | 8i | 24 | N | 8i | 6.65 | . |
17 | C | 8i | 25 | N | 8i | 1.08 | . |
17 | C | 8i | 26 | N | 8i | 6.93 | . |
17 | C | 8i | 27 | N | 4h | 3.95 | . |
17 | C | 8i | 28 | N | 4h | 3.92 | . |
17 | C | 8i | 29 | N | 4h | 4.82 | . |
17 | C | 8i | 30 | N | 4h | 4.43 | . |
18 | C | 8i | 19 | N | 8i | 6.65 | . |
18 | C | 8i | 20 | N | 8i | 3.84 | . |
18 | C | 8i | 21 | N | 8i | 4.40 | . |
18 | C | 8i | 22 | N | 8i | 4.58 | . |
18 | C | 8i | 23 | N | 8i | 4.81 | . |
18 | C | 8i | 24 | N | 8i | 2.71 | . |
18 | C | 8i | 25 | N | 8i | 6.93 | . |
18 | C | 8i | 26 | N | 8i | 1.08 | . |
18 | C | 8i | 27 | N | 4h | 4.43 | . |
18 | C | 8i | 28 | N | 4h | 4.82 | . |
18 | C | 8i | 29 | N | 4h | 3.92 | . |
18 | C | 8i | 30 | N | 4h | 3.95 | . |
19 | N | 8i | 20 | N | 8i | 4.90 | . |
19 | N | 8i | 21 | N | 8i | 3.00 | . |
19 | N | 8i | 22 | N | 8i | 5.56 | . |
19 | N | 8i | 23 | N | 8i | 3.65 | . |
19 | N | 8i | 24 | N | 8i | 7.36 | . |
19 | N | 8i | 25 | N | 8i | 2.07 | . |
19 | N | 8i | 26 | N | 8i | 6.87 | . |
19 | N | 8i | 27 | N | 4h | 4.55 | . |
19 | N | 8i | 28 | N | 4h | 3.96 | . |
19 | N | 8i | 29 | N | 4h | 4.58 | . |
19 | N | 8i | 30 | N | 4h | 3.75 | . |
20 | N | 8i | 21 | N | 8i | 6.87 | . |
20 | N | 8i | 22 | N | 8i | 2.07 | . |
20 | N | 8i | 23 | N | 8i | 7.36 | . |
20 | N | 8i | 24 | N | 8i | 3.65 | . |
20 | N | 8i | 25 | N | 8i | 5.56 | . |
20 | N | 8i | 26 | N | 8i | 3.00 | . |
20 | N | 8i | 27 | N | 4h | 3.96 | . |
20 | N | 8i | 28 | N | 4h | 4.55 | . |
20 | N | 8i | 29 | N | 4h | 3.75 | . |
20 | N | 8i | 30 | N | 4h | 4.58 | . |
21 | N | 8i | 22 | N | 8i | 7.36 | . |
21 | N | 8i | 23 | N | 8i | 2.07 | . |
21 | N | 8i | 24 | N | 8i | 5.56 | . |
21 | N | 8i | 25 | N | 8i | 3.65 | . |
21 | N | 8i | 26 | N | 8i | 4.90 | . |
21 | N | 8i | 27 | N | 4h | 4.58 | . |
21 | N | 8i | 28 | N | 4h | 3.75 | . |
21 | N | 8i | 29 | N | 4h | 4.55 | . |
21 | N | 8i | 30 | N | 4h | 3.96 | . |
22 | N | 8i | 23 | N | 8i | 6.87 | . |
22 | N | 8i | 24 | N | 8i | 3.00 | . |
22 | N | 8i | 25 | N | 8i | 4.90 | . |
22 | N | 8i | 26 | N | 8i | 3.65 | . |
22 | N | 8i | 27 | N | 4h | 3.96 | . |
22 | N | 8i | 28 | N | 4h | 4.55 | . |
22 | N | 8i | 29 | N | 4h | 3.75 | . |
22 | N | 8i | 30 | N | 4h | 4.58 | . |
23 | N | 8i | 24 | N | 8i | 4.90 | . |
23 | N | 8i | 25 | N | 8i | 3.00 | . |
23 | N | 8i | 26 | N | 8i | 5.56 | . |
23 | N | 8i | 27 | N | 4h | 4.58 | . |
23 | N | 8i | 28 | N | 4h | 3.75 | . |
23 | N | 8i | 29 | N | 4h | 4.55 | . |
23 | N | 8i | 30 | N | 4h | 3.96 | . |
24 | N | 8i | 25 | N | 8i | 6.87 | . |
24 | N | 8i | 26 | N | 8i | 2.07 | . |
24 | N | 8i | 27 | N | 4h | 3.75 | . |
24 | N | 8i | 28 | N | 4h | 4.58 | . |
24 | N | 8i | 29 | N | 4h | 3.96 | . |
24 | N | 8i | 30 | N | 4h | 4.55 | . |
25 | N | 8i | 26 | N | 8i | 7.36 | . |
25 | N | 8i | 27 | N | 4h | 4.55 | . |
25 | N | 8i | 28 | N | 4h | 3.96 | . |
25 | N | 8i | 29 | N | 4h | 4.58 | . |
25 | N | 8i | 30 | N | 4h | 3.75 | . |
26 | N | 8i | 27 | N | 4h | 3.75 | . |
26 | N | 8i | 28 | N | 4h | 4.58 | . |
26 | N | 8i | 29 | N | 4h | 3.96 | . |
26 | N | 8i | 30 | N | 4h | 4.55 | . |
27 | N | 4h | 28 | N | 4h | 2.79 | . |
27 | N | 4h | 29 | N | 4h | 6.45 | . |
27 | N | 4h | 30 | N | 4h | 7.55 | . |
28 | N | 4h | 29 | N | 4h | 7.55 | . |
28 | N | 4h | 30 | N | 4h | 6.45 | . |
29 | N | 4h | 30 | N | 4h | 2.79 | . |
DFT calculations |
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LMTO-GF calculations |
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References |
Materials Project: mp-1247167 |