Crystal system |
orthorhombic |
Space group number |
74 |
Hermann-Mauguin |
Imma |
Hall |
-I 2b 2 |
Point group |
mmm |
Normalized formula |
Al(NiS2)2 |
The number of formula units per unit cell |
4 |
The total number of atoms per unit cell |
28 |
The number of inequivalent sites per unit cell |
5 |
Structure search |
MP |
a (Å) |
6.8596 |
b (Å) |
7.0059 |
c (Å) |
9.4448 |
α (deg.) |
90.000 |
β (deg.) |
90.000 |
γ (deg.) |
90.000 |
Volume (Å3) |
453.896 |
Density (g/cm3) |
3.990 |
DFT calculations (details) | |
---|---|
Formation energy (vs. elemental phases) |
-439.1 meV/atom |
Formation energy above hull |
|
Compounds with the same formula: Al(NiS2)2 |
1 entry found |
Compounds with the same elements: Al-Ni-S |
1 entry found |
Binary compounds in Al-Ni system |
13 entries found |
Binary compounds in Al-S system |
No entries found |
Binary compounds in Ni-S system |
25 entries found |
DFT calculations (details) | |
---|---|
Magnetic ordering |
Ferromagnetic |
Total magnetic moment |
5.39 μB/cell |
Averaged magnetic moment |
0.19 μB/atom |
Magnetic polarization, Js = μ0Ms |
0.14 T (= 111.4 emu/cm3) |
LMTO-GF calculations (details) | |
---|---|
Curie temperature, TC |
|
DFT calculations (details) | |
---|---|
Magnetic easy axis |
|
Magnetic hardness parameter, κ |
|
index | species | w | x | y | z | m (μB) | Esoc100 (meV) | Esoc001 (meV) |
---|---|---|---|---|---|---|---|---|
1 | Al | 4b | 0.500000 | 0.000000 | 0.000000 | 0.03 | . | . |
2 | Al | 4b | 0.500000 | 0.500000 | 0.000000 | 0.03 | . | . |
3 | Al | 4b | 0.000000 | 0.500000 | 0.500000 | 0.03 | . | . |
4 | Al | 4b | 0.000000 | 0.000000 | 0.500000 | 0.03 | . | . |
5 | Ni | 4c | 0.750000 | 0.750000 | 0.750000 | 0.05 | . | . |
6 | Ni | 4c | 0.500000 | 0.500000 | 0.500000 | 0.93 | . | . |
7 | Ni | 4c | 0.250000 | 0.750000 | 0.750000 | 0.05 | . | . |
8 | Ni | 4c | 0.500000 | 0.000000 | 0.500000 | 0.93 | . | . |
9 | Ni | 4a | 0.250000 | 0.250000 | 0.250000 | 0.05 | . | . |
10 | Ni | 4a | 0.000000 | 0.000000 | 0.000000 | 0.93 | . | . |
11 | Ni | 4a | 0.750000 | 0.250000 | 0.250000 | 0.05 | . | . |
12 | Ni | 4a | 0.000000 | 0.500000 | 0.000000 | 0.93 | . | . |
13 | S | 8h | 0.000000 | 0.531847 | 0.757133 | 0.04 | . | . |
14 | S | 8h | 0.243180 | 0.250000 | 0.493312 | 0.08 | . | . |
15 | S | 8h | 0.000000 | 0.968153 | 0.757133 | 0.04 | . | . |
16 | S | 8h | 0.243180 | 0.750000 | 0.506688 | 0.08 | . | . |
17 | S | 8h | 0.500000 | 0.531847 | 0.742867 | 0.04 | . | . |
18 | S | 8h | 0.256820 | 0.250000 | 0.006688 | 0.08 | . | . |
19 | S | 8h | 0.256820 | 0.750000 | 0.993312 | 0.08 | . | . |
20 | S | 8h | 0.500000 | 0.968153 | 0.742867 | 0.04 | . | . |
21 | S | 8i | 0.500000 | 0.031847 | 0.257133 | 0.04 | . | . |
22 | S | 8i | 0.743180 | 0.750000 | 0.993312 | 0.08 | . | . |
23 | S | 8i | 0.500000 | 0.468153 | 0.257133 | 0.04 | . | . |
24 | S | 8i | 0.743180 | 0.250000 | 0.006688 | 0.08 | . | . |
25 | S | 8i | 0.000000 | 0.031847 | 0.242867 | 0.04 | . | . |
26 | S | 8i | 0.756820 | 0.750000 | 0.506688 | 0.08 | . | . |
27 | S | 8i | 0.756820 | 0.250000 | 0.493312 | 0.08 | . | . |
28 | S | 8i | 0.000000 | 0.468153 | 0.242867 | 0.04 | . | . |
site i | site j | distance (Å) | Jij (meV) | ||||
---|---|---|---|---|---|---|---|
1 | Al | 4b | 2 | Al | 4b | 3.50 | . |
1 | Al | 4b | 3 | Al | 4b | 6.81 | . |
1 | Al | 4b | 4 | Al | 4b | 5.84 | . |
1 | Al | 4b | 5 | Ni | 4c | 3.40 | . |
1 | Al | 4b | 6 | Ni | 4c | 5.88 | . |
1 | Al | 4b | 7 | Ni | 4c | 3.40 | . |
1 | Al | 4b | 8 | Ni | 4c | 4.72 | . |
1 | Al | 4b | 9 | Ni | 4a | 3.40 | . |
1 | Al | 4b | 10 | Ni | 4a | 3.43 | . |
1 | Al | 4b | 11 | Ni | 4a | 3.40 | . |
1 | Al | 4b | 12 | Ni | 4a | 4.90 | . |
1 | Al | 4b | 13 | S | 8h | 5.27 | . |
1 | Al | 4b | 14 | S | 8h | 5.28 | . |
1 | Al | 4b | 15 | S | 8h | 4.13 | . |
1 | Al | 4b | 16 | S | 8h | 5.28 | . |
1 | Al | 4b | 17 | S | 8h | 4.08 | . |
1 | Al | 4b | 18 | S | 8h | 2.42 | . |
1 | Al | 4b | 19 | S | 8h | 2.42 | . |
1 | Al | 4b | 20 | S | 8h | 2.44 | . |
1 | Al | 4b | 21 | S | 8i | 2.44 | . |
1 | Al | 4b | 22 | S | 8i | 2.42 | . |
1 | Al | 4b | 23 | S | 8i | 4.08 | . |
1 | Al | 4b | 24 | S | 8i | 2.42 | . |
1 | Al | 4b | 25 | S | 8i | 4.13 | . |
1 | Al | 4b | 26 | S | 8i | 5.28 | . |
1 | Al | 4b | 27 | S | 8i | 5.28 | . |
1 | Al | 4b | 28 | S | 8i | 5.27 | . |
2 | Al | 4b | 3 | Al | 4b | 5.84 | . |
2 | Al | 4b | 4 | Al | 4b | 6.81 | . |
2 | Al | 4b | 5 | Ni | 4c | 3.40 | . |
2 | Al | 4b | 6 | Ni | 4c | 4.72 | . |
2 | Al | 4b | 7 | Ni | 4c | 3.40 | . |
2 | Al | 4b | 8 | Ni | 4c | 5.88 | . |
2 | Al | 4b | 9 | Ni | 4a | 3.40 | . |
2 | Al | 4b | 10 | Ni | 4a | 4.90 | . |
2 | Al | 4b | 11 | Ni | 4a | 3.40 | . |
2 | Al | 4b | 12 | Ni | 4a | 3.43 | . |
2 | Al | 4b | 13 | S | 8h | 4.13 | . |
2 | Al | 4b | 14 | S | 8h | 5.28 | . |
2 | Al | 4b | 15 | S | 8h | 5.27 | . |
2 | Al | 4b | 16 | S | 8h | 5.28 | . |
2 | Al | 4b | 17 | S | 8h | 2.44 | . |
2 | Al | 4b | 18 | S | 8h | 2.42 | . |
2 | Al | 4b | 19 | S | 8h | 2.42 | . |
2 | Al | 4b | 20 | S | 8h | 4.08 | . |
2 | Al | 4b | 21 | S | 8i | 4.08 | . |
2 | Al | 4b | 22 | S | 8i | 2.42 | . |
2 | Al | 4b | 23 | S | 8i | 2.44 | . |
2 | Al | 4b | 24 | S | 8i | 2.42 | . |
2 | Al | 4b | 25 | S | 8i | 5.27 | . |
2 | Al | 4b | 26 | S | 8i | 5.28 | . |
2 | Al | 4b | 27 | S | 8i | 5.28 | . |
2 | Al | 4b | 28 | S | 8i | 4.13 | . |
3 | Al | 4b | 4 | Al | 4b | 3.50 | . |
3 | Al | 4b | 5 | Ni | 4c | 3.40 | . |
3 | Al | 4b | 6 | Ni | 4c | 3.43 | . |
3 | Al | 4b | 7 | Ni | 4c | 3.40 | . |
3 | Al | 4b | 8 | Ni | 4c | 4.90 | . |
3 | Al | 4b | 9 | Ni | 4a | 3.40 | . |
3 | Al | 4b | 10 | Ni | 4a | 5.88 | . |
3 | Al | 4b | 11 | Ni | 4a | 3.40 | . |
3 | Al | 4b | 12 | Ni | 4a | 4.72 | . |
3 | Al | 4b | 13 | S | 8h | 2.44 | . |
3 | Al | 4b | 14 | S | 8h | 2.42 | . |
3 | Al | 4b | 15 | S | 8h | 4.08 | . |
3 | Al | 4b | 16 | S | 8h | 2.42 | . |
3 | Al | 4b | 17 | S | 8h | 4.13 | . |
3 | Al | 4b | 18 | S | 8h | 5.28 | . |
3 | Al | 4b | 19 | S | 8h | 5.28 | . |
3 | Al | 4b | 20 | S | 8h | 5.27 | . |
3 | Al | 4b | 21 | S | 8i | 5.27 | . |
3 | Al | 4b | 22 | S | 8i | 5.28 | . |
3 | Al | 4b | 23 | S | 8i | 4.13 | . |
3 | Al | 4b | 24 | S | 8i | 5.28 | . |
3 | Al | 4b | 25 | S | 8i | 4.08 | . |
3 | Al | 4b | 26 | S | 8i | 2.42 | . |
3 | Al | 4b | 27 | S | 8i | 2.42 | . |
3 | Al | 4b | 28 | S | 8i | 2.44 | . |
4 | Al | 4b | 5 | Ni | 4c | 3.40 | . |
4 | Al | 4b | 6 | Ni | 4c | 4.90 | . |
4 | Al | 4b | 7 | Ni | 4c | 3.40 | . |
4 | Al | 4b | 8 | Ni | 4c | 3.43 | . |
4 | Al | 4b | 9 | Ni | 4a | 3.40 | . |
4 | Al | 4b | 10 | Ni | 4a | 4.72 | . |
4 | Al | 4b | 11 | Ni | 4a | 3.40 | . |
4 | Al | 4b | 12 | Ni | 4a | 5.88 | . |
4 | Al | 4b | 13 | S | 8h | 4.08 | . |
4 | Al | 4b | 14 | S | 8h | 2.42 | . |
4 | Al | 4b | 15 | S | 8h | 2.44 | . |
4 | Al | 4b | 16 | S | 8h | 2.42 | . |
4 | Al | 4b | 17 | S | 8h | 5.27 | . |
4 | Al | 4b | 18 | S | 8h | 5.28 | . |
4 | Al | 4b | 19 | S | 8h | 5.28 | . |
4 | Al | 4b | 20 | S | 8h | 4.13 | . |
4 | Al | 4b | 21 | S | 8i | 4.13 | . |
4 | Al | 4b | 22 | S | 8i | 5.28 | . |
4 | Al | 4b | 23 | S | 8i | 5.27 | . |
4 | Al | 4b | 24 | S | 8i | 5.28 | . |
4 | Al | 4b | 25 | S | 8i | 2.44 | . |
4 | Al | 4b | 26 | S | 8i | 2.42 | . |
4 | Al | 4b | 27 | S | 8i | 2.42 | . |
4 | Al | 4b | 28 | S | 8i | 4.08 | . |
5 | Ni | 4c | 6 | Ni | 4c | 3.40 | . |
5 | Ni | 4c | 7 | Ni | 4c | 3.43 | . |
5 | Ni | 4c | 8 | Ni | 4c | 3.40 | . |
5 | Ni | 4c | 9 | Ni | 4a | 6.81 | . |
5 | Ni | 4c | 10 | Ni | 4a | 3.40 | . |
5 | Ni | 4c | 11 | Ni | 4a | 5.88 | . |
5 | Ni | 4c | 12 | Ni | 4a | 3.40 | . |
5 | Ni | 4c | 13 | S | 8h | 2.30 | . |
5 | Ni | 4c | 14 | S | 8h | 5.44 | . |
5 | Ni | 4c | 15 | S | 8h | 2.30 | . |
5 | Ni | 4c | 16 | S | 8h | 4.09 | . |
5 | Ni | 4c | 17 | S | 8h | 2.30 | . |
5 | Ni | 4c | 18 | S | 8h | 5.44 | . |
5 | Ni | 4c | 19 | S | 8h | 4.09 | . |
5 | Ni | 4c | 20 | S | 8h | 2.30 | . |
5 | Ni | 4c | 21 | S | 8i | 5.34 | . |
5 | Ni | 4c | 22 | S | 8i | 2.30 | . |
5 | Ni | 4c | 23 | S | 8i | 5.34 | . |
5 | Ni | 4c | 24 | S | 8i | 4.26 | . |
5 | Ni | 4c | 25 | S | 8i | 5.34 | . |
5 | Ni | 4c | 26 | S | 8i | 2.30 | . |
5 | Ni | 4c | 27 | S | 8i | 4.26 | . |
5 | Ni | 4c | 28 | S | 8i | 5.34 | . |
6 | Ni | 4c | 7 | Ni | 4c | 3.40 | . |
6 | Ni | 4c | 8 | Ni | 4c | 3.50 | . |
6 | Ni | 4c | 9 | Ni | 4a | 3.40 | . |
6 | Ni | 4c | 10 | Ni | 4a | 6.81 | . |
6 | Ni | 4c | 11 | Ni | 4a | 3.40 | . |
6 | Ni | 4c | 12 | Ni | 4a | 5.84 | . |
6 | Ni | 4c | 13 | S | 8h | 4.21 | . |
6 | Ni | 4c | 14 | S | 8h | 2.48 | . |
6 | Ni | 4c | 15 | S | 8h | 5.33 | . |
6 | Ni | 4c | 16 | S | 8h | 2.48 | . |
6 | Ni | 4c | 17 | S | 8h | 2.30 | . |
6 | Ni | 4c | 18 | S | 8h | 5.25 | . |
6 | Ni | 4c | 19 | S | 8h | 5.25 | . |
6 | Ni | 4c | 20 | S | 8h | 4.00 | . |
6 | Ni | 4c | 21 | S | 8i | 4.00 | . |
6 | Ni | 4c | 22 | S | 8i | 5.25 | . |
6 | Ni | 4c | 23 | S | 8i | 2.30 | . |
6 | Ni | 4c | 24 | S | 8i | 5.25 | . |
6 | Ni | 4c | 25 | S | 8i | 5.33 | . |
6 | Ni | 4c | 26 | S | 8i | 2.48 | . |
6 | Ni | 4c | 27 | S | 8i | 2.48 | . |
6 | Ni | 4c | 28 | S | 8i | 4.21 | . |
7 | Ni | 4c | 8 | Ni | 4c | 3.40 | . |
7 | Ni | 4c | 9 | Ni | 4a | 5.88 | . |
7 | Ni | 4c | 10 | Ni | 4a | 3.40 | . |
7 | Ni | 4c | 11 | Ni | 4a | 6.81 | . |
7 | Ni | 4c | 12 | Ni | 4a | 3.40 | . |
7 | Ni | 4c | 13 | S | 8h | 2.30 | . |
7 | Ni | 4c | 14 | S | 8h | 4.26 | . |
7 | Ni | 4c | 15 | S | 8h | 2.30 | . |
7 | Ni | 4c | 16 | S | 8h | 2.30 | . |
7 | Ni | 4c | 17 | S | 8h | 2.30 | . |
7 | Ni | 4c | 18 | S | 8h | 4.26 | . |
7 | Ni | 4c | 19 | S | 8h | 2.30 | . |
7 | Ni | 4c | 20 | S | 8h | 2.30 | . |
7 | Ni | 4c | 21 | S | 8i | 5.34 | . |
7 | Ni | 4c | 22 | S | 8i | 4.09 | . |
7 | Ni | 4c | 23 | S | 8i | 5.34 | . |
7 | Ni | 4c | 24 | S | 8i | 5.44 | . |
7 | Ni | 4c | 25 | S | 8i | 5.34 | . |
7 | Ni | 4c | 26 | S | 8i | 4.09 | . |
7 | Ni | 4c | 27 | S | 8i | 5.44 | . |
7 | Ni | 4c | 28 | S | 8i | 5.34 | . |
8 | Ni | 4c | 9 | Ni | 4a | 3.40 | . |
8 | Ni | 4c | 10 | Ni | 4a | 5.84 | . |
8 | Ni | 4c | 11 | Ni | 4a | 3.40 | . |
8 | Ni | 4c | 12 | Ni | 4a | 6.81 | . |
8 | Ni | 4c | 13 | S | 8h | 5.33 | . |
8 | Ni | 4c | 14 | S | 8h | 2.48 | . |
8 | Ni | 4c | 15 | S | 8h | 4.21 | . |
8 | Ni | 4c | 16 | S | 8h | 2.48 | . |
8 | Ni | 4c | 17 | S | 8h | 4.00 | . |
8 | Ni | 4c | 18 | S | 8h | 5.25 | . |
8 | Ni | 4c | 19 | S | 8h | 5.25 | . |
8 | Ni | 4c | 20 | S | 8h | 2.30 | . |
8 | Ni | 4c | 21 | S | 8i | 2.30 | . |
8 | Ni | 4c | 22 | S | 8i | 5.25 | . |
8 | Ni | 4c | 23 | S | 8i | 4.00 | . |
8 | Ni | 4c | 24 | S | 8i | 5.25 | . |
8 | Ni | 4c | 25 | S | 8i | 4.21 | . |
8 | Ni | 4c | 26 | S | 8i | 2.48 | . |
8 | Ni | 4c | 27 | S | 8i | 2.48 | . |
8 | Ni | 4c | 28 | S | 8i | 5.33 | . |
9 | Ni | 4a | 10 | Ni | 4a | 3.40 | . |
9 | Ni | 4a | 11 | Ni | 4a | 3.43 | . |
9 | Ni | 4a | 12 | Ni | 4a | 3.40 | . |
9 | Ni | 4a | 13 | S | 8h | 5.34 | . |
9 | Ni | 4a | 14 | S | 8h | 2.30 | . |
9 | Ni | 4a | 15 | S | 8h | 5.34 | . |
9 | Ni | 4a | 16 | S | 8h | 4.26 | . |
9 | Ni | 4a | 17 | S | 8h | 5.34 | . |
9 | Ni | 4a | 18 | S | 8h | 2.30 | . |
9 | Ni | 4a | 19 | S | 8h | 4.26 | . |
9 | Ni | 4a | 20 | S | 8h | 5.34 | . |
9 | Ni | 4a | 21 | S | 8i | 2.30 | . |
9 | Ni | 4a | 22 | S | 8i | 5.44 | . |
9 | Ni | 4a | 23 | S | 8i | 2.30 | . |
9 | Ni | 4a | 24 | S | 8i | 4.09 | . |
9 | Ni | 4a | 25 | S | 8i | 2.30 | . |
9 | Ni | 4a | 26 | S | 8i | 5.44 | . |
9 | Ni | 4a | 27 | S | 8i | 4.09 | . |
9 | Ni | 4a | 28 | S | 8i | 2.30 | . |
10 | Ni | 4a | 11 | Ni | 4a | 3.40 | . |
10 | Ni | 4a | 12 | Ni | 4a | 3.50 | . |
10 | Ni | 4a | 13 | S | 8h | 4.00 | . |
10 | Ni | 4a | 14 | S | 8h | 5.25 | . |
10 | Ni | 4a | 15 | S | 8h | 2.30 | . |
10 | Ni | 4a | 16 | S | 8h | 5.25 | . |
10 | Ni | 4a | 17 | S | 8h | 5.33 | . |
10 | Ni | 4a | 18 | S | 8h | 2.48 | . |
10 | Ni | 4a | 19 | S | 8h | 2.48 | . |
10 | Ni | 4a | 20 | S | 8h | 4.21 | . |
10 | Ni | 4a | 21 | S | 8i | 4.21 | . |
10 | Ni | 4a | 22 | S | 8i | 2.48 | . |
10 | Ni | 4a | 23 | S | 8i | 5.33 | . |
10 | Ni | 4a | 24 | S | 8i | 2.48 | . |
10 | Ni | 4a | 25 | S | 8i | 2.30 | . |
10 | Ni | 4a | 26 | S | 8i | 5.25 | . |
10 | Ni | 4a | 27 | S | 8i | 5.25 | . |
10 | Ni | 4a | 28 | S | 8i | 4.00 | . |
11 | Ni | 4a | 12 | Ni | 4a | 3.40 | . |
11 | Ni | 4a | 13 | S | 8h | 5.34 | . |
11 | Ni | 4a | 14 | S | 8h | 4.09 | . |
11 | Ni | 4a | 15 | S | 8h | 5.34 | . |
11 | Ni | 4a | 16 | S | 8h | 5.44 | . |
11 | Ni | 4a | 17 | S | 8h | 5.34 | . |
11 | Ni | 4a | 18 | S | 8h | 4.09 | . |
11 | Ni | 4a | 19 | S | 8h | 5.44 | . |
11 | Ni | 4a | 20 | S | 8h | 5.34 | . |
11 | Ni | 4a | 21 | S | 8i | 2.30 | . |
11 | Ni | 4a | 22 | S | 8i | 4.26 | . |
11 | Ni | 4a | 23 | S | 8i | 2.30 | . |
11 | Ni | 4a | 24 | S | 8i | 2.30 | . |
11 | Ni | 4a | 25 | S | 8i | 2.30 | . |
11 | Ni | 4a | 26 | S | 8i | 4.26 | . |
11 | Ni | 4a | 27 | S | 8i | 2.30 | . |
11 | Ni | 4a | 28 | S | 8i | 2.30 | . |
12 | Ni | 4a | 13 | S | 8h | 2.30 | . |
12 | Ni | 4a | 14 | S | 8h | 5.25 | . |
12 | Ni | 4a | 15 | S | 8h | 4.00 | . |
12 | Ni | 4a | 16 | S | 8h | 5.25 | . |
12 | Ni | 4a | 17 | S | 8h | 4.21 | . |
12 | Ni | 4a | 18 | S | 8h | 2.48 | . |
12 | Ni | 4a | 19 | S | 8h | 2.48 | . |
12 | Ni | 4a | 20 | S | 8h | 5.33 | . |
12 | Ni | 4a | 21 | S | 8i | 5.33 | . |
12 | Ni | 4a | 22 | S | 8i | 2.48 | . |
12 | Ni | 4a | 23 | S | 8i | 4.21 | . |
12 | Ni | 4a | 24 | S | 8i | 2.48 | . |
12 | Ni | 4a | 25 | S | 8i | 4.00 | . |
12 | Ni | 4a | 26 | S | 8i | 5.25 | . |
12 | Ni | 4a | 27 | S | 8i | 5.25 | . |
12 | Ni | 4a | 28 | S | 8i | 2.30 | . |
13 | S | 8h | 14 | S | 8h | 3.59 | . |
13 | S | 8h | 15 | S | 8h | 3.06 | . |
13 | S | 8h | 16 | S | 8h | 3.27 | . |
13 | S | 8h | 17 | S | 8h | 3.43 | . |
13 | S | 8h | 18 | S | 8h | 3.54 | . |
13 | S | 8h | 19 | S | 8h | 3.23 | . |
13 | S | 8h | 20 | S | 8h | 4.60 | . |
13 | S | 8h | 21 | S | 8i | 6.81 | . |
13 | S | 8h | 22 | S | 8i | 3.23 | . |
13 | S | 8h | 23 | S | 8i | 5.85 | . |
13 | S | 8h | 24 | S | 8i | 3.54 | . |
13 | S | 8h | 25 | S | 8i | 5.77 | . |
13 | S | 8h | 26 | S | 8i | 3.27 | . |
13 | S | 8h | 27 | S | 8i | 3.59 | . |
13 | S | 8h | 28 | S | 8i | 4.61 | . |
14 | S | 8h | 15 | S | 8h | 3.59 | . |
14 | S | 8h | 16 | S | 8h | 3.51 | . |
14 | S | 8h | 17 | S | 8h | 3.54 | . |
14 | S | 8h | 18 | S | 8h | 4.60 | . |
14 | S | 8h | 19 | S | 8h | 5.88 | . |
14 | S | 8h | 20 | S | 8h | 3.54 | . |
14 | S | 8h | 21 | S | 8i | 3.23 | . |
14 | S | 8h | 22 | S | 8i | 6.81 | . |
14 | S | 8h | 23 | S | 8i | 3.23 | . |
14 | S | 8h | 24 | S | 8i | 5.73 | . |
14 | S | 8h | 25 | S | 8i | 3.27 | . |
14 | S | 8h | 26 | S | 8i | 4.84 | . |
14 | S | 8h | 27 | S | 8i | 3.34 | . |
14 | S | 8h | 28 | S | 8i | 3.27 | . |
15 | S | 8h | 16 | S | 8h | 3.27 | . |
15 | S | 8h | 17 | S | 8h | 4.60 | . |
15 | S | 8h | 18 | S | 8h | 3.54 | . |
15 | S | 8h | 19 | S | 8h | 3.23 | . |
15 | S | 8h | 20 | S | 8h | 3.43 | . |
15 | S | 8h | 21 | S | 8i | 5.85 | . |
15 | S | 8h | 22 | S | 8i | 3.23 | . |
15 | S | 8h | 23 | S | 8i | 6.81 | . |
15 | S | 8h | 24 | S | 8i | 3.54 | . |
15 | S | 8h | 25 | S | 8i | 4.61 | . |
15 | S | 8h | 26 | S | 8i | 3.27 | . |
15 | S | 8h | 27 | S | 8i | 3.59 | . |
15 | S | 8h | 28 | S | 8i | 5.77 | . |
16 | S | 8h | 17 | S | 8h | 3.23 | . |
16 | S | 8h | 18 | S | 8h | 5.88 | . |
16 | S | 8h | 19 | S | 8h | 4.60 | . |
16 | S | 8h | 20 | S | 8h | 3.23 | . |
16 | S | 8h | 21 | S | 8i | 3.54 | . |
16 | S | 8h | 22 | S | 8i | 5.73 | . |
16 | S | 8h | 23 | S | 8i | 3.54 | . |
16 | S | 8h | 24 | S | 8i | 6.81 | . |
16 | S | 8h | 25 | S | 8i | 3.59 | . |
16 | S | 8h | 26 | S | 8i | 3.34 | . |
16 | S | 8h | 27 | S | 8i | 4.84 | . |
16 | S | 8h | 28 | S | 8i | 3.59 | . |
17 | S | 8h | 18 | S | 8h | 3.59 | . |
17 | S | 8h | 19 | S | 8h | 3.27 | . |
17 | S | 8h | 20 | S | 8h | 3.06 | . |
17 | S | 8h | 21 | S | 8i | 5.77 | . |
17 | S | 8h | 22 | S | 8i | 3.27 | . |
17 | S | 8h | 23 | S | 8i | 4.61 | . |
17 | S | 8h | 24 | S | 8i | 3.59 | . |
17 | S | 8h | 25 | S | 8i | 6.81 | . |
17 | S | 8h | 26 | S | 8i | 3.23 | . |
17 | S | 8h | 27 | S | 8i | 3.54 | . |
17 | S | 8h | 28 | S | 8i | 5.85 | . |
18 | S | 8h | 19 | S | 8h | 3.51 | . |
18 | S | 8h | 20 | S | 8h | 3.59 | . |
18 | S | 8h | 21 | S | 8i | 3.27 | . |
18 | S | 8h | 22 | S | 8i | 4.84 | . |
18 | S | 8h | 23 | S | 8i | 3.27 | . |
18 | S | 8h | 24 | S | 8i | 3.34 | . |
18 | S | 8h | 25 | S | 8i | 3.23 | . |
18 | S | 8h | 26 | S | 8i | 6.81 | . |
18 | S | 8h | 27 | S | 8i | 5.73 | . |
18 | S | 8h | 28 | S | 8i | 3.23 | . |
19 | S | 8h | 20 | S | 8h | 3.27 | . |
19 | S | 8h | 21 | S | 8i | 3.59 | . |
19 | S | 8h | 22 | S | 8i | 3.34 | . |
19 | S | 8h | 23 | S | 8i | 3.59 | . |
19 | S | 8h | 24 | S | 8i | 4.84 | . |
19 | S | 8h | 25 | S | 8i | 3.54 | . |
19 | S | 8h | 26 | S | 8i | 5.73 | . |
19 | S | 8h | 27 | S | 8i | 6.81 | . |
19 | S | 8h | 28 | S | 8i | 3.54 | . |
20 | S | 8h | 21 | S | 8i | 4.61 | . |
20 | S | 8h | 22 | S | 8i | 3.27 | . |
20 | S | 8h | 23 | S | 8i | 5.77 | . |
20 | S | 8h | 24 | S | 8i | 3.59 | . |
20 | S | 8h | 25 | S | 8i | 5.85 | . |
20 | S | 8h | 26 | S | 8i | 3.23 | . |
20 | S | 8h | 27 | S | 8i | 3.54 | . |
20 | S | 8h | 28 | S | 8i | 6.81 | . |
21 | S | 8i | 22 | S | 8i | 3.59 | . |
21 | S | 8i | 23 | S | 8i | 3.06 | . |
21 | S | 8i | 24 | S | 8i | 3.27 | . |
21 | S | 8i | 25 | S | 8i | 3.43 | . |
21 | S | 8i | 26 | S | 8i | 3.54 | . |
21 | S | 8i | 27 | S | 8i | 3.23 | . |
21 | S | 8i | 28 | S | 8i | 4.60 | . |
22 | S | 8i | 23 | S | 8i | 3.59 | . |
22 | S | 8i | 24 | S | 8i | 3.51 | . |
22 | S | 8i | 25 | S | 8i | 3.54 | . |
22 | S | 8i | 26 | S | 8i | 4.60 | . |
22 | S | 8i | 27 | S | 8i | 5.88 | . |
22 | S | 8i | 28 | S | 8i | 3.54 | . |
23 | S | 8i | 24 | S | 8i | 3.27 | . |
23 | S | 8i | 25 | S | 8i | 4.60 | . |
23 | S | 8i | 26 | S | 8i | 3.54 | . |
23 | S | 8i | 27 | S | 8i | 3.23 | . |
23 | S | 8i | 28 | S | 8i | 3.43 | . |
24 | S | 8i | 25 | S | 8i | 3.23 | . |
24 | S | 8i | 26 | S | 8i | 5.88 | . |
24 | S | 8i | 27 | S | 8i | 4.60 | . |
24 | S | 8i | 28 | S | 8i | 3.23 | . |
25 | S | 8i | 26 | S | 8i | 3.59 | . |
25 | S | 8i | 27 | S | 8i | 3.27 | . |
25 | S | 8i | 28 | S | 8i | 3.06 | . |
26 | S | 8i | 27 | S | 8i | 3.51 | . |
26 | S | 8i | 28 | S | 8i | 3.59 | . |
27 | S | 8i | 28 | S | 8i | 3.27 | . |
DFT calculations |
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LMTO-GF calculations |
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References |
Materials Project: mp-1257394 |