Crystal system |
triclinic |
Space group number |
1 |
Hermann-Mauguin |
P1 |
Hall |
P 1 |
Point group |
1 |
Normalized formula |
CrN2 |
The number of formula units per unit cell |
3 |
The total number of atoms per unit cell |
9 |
The number of inequivalent sites per unit cell |
9 |
Structure search |
MP |
a (Å) |
5.3195 |
b (Å) |
5.4065 |
c (Å) |
5.8422 |
α (deg.) |
87.501 |
β (deg.) |
88.319 |
γ (deg.) |
61.095 |
Volume (Å3) |
146.943 |
Density (g/cm3) |
2.712 |
DFT calculations (details) | |
---|---|
Formation energy (vs. elemental phases) |
131.1 meV/atom |
Formation energy above hull |
484.9 meV/atom |
Compounds with the same formula: CrN2 |
63 entries found |
Compounds with the same elements: Cr-N |
85 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 | Cr | 1a | 0.299094 | 0.278857 | 0.343322 | -0.00 | . | . |
2 | Cr | 1a | 0.254943 | 0.772701 | 0.677452 | 0.00 | . | . |
3 | Cr | 1a | 0.803554 | 0.301753 | 0.015319 | 0.00 | . | . |
4 | N | 1a | 0.056293 | 0.377978 | 0.114908 | 0.00 | . | . |
5 | N | 1a | 0.635812 | 0.227494 | 0.236567 | -0.00 | . | . |
6 | N | 1a | 0.171476 | 0.540900 | 0.535753 | 0.00 | . | . |
7 | N | 1a | 0.547489 | 0.576510 | 0.848662 | -0.00 | . | . |
8 | N | 1a | 0.982664 | 0.000035 | 0.838696 | -0.00 | . | . |
9 | N | 1a | 0.332673 | 0.978773 | 0.473319 | 0.00 | . | . |
site i | site j | distance (Å) | Jij (meV) | ||||
---|---|---|---|---|---|---|---|
1 | Cr | 1a | 2 | Cr | 1a | 3.29 | . |
1 | Cr | 1a | 3 | Cr | 1a | 3.26 | . |
1 | Cr | 1a | 4 | N | 1a | 1.76 | . |
1 | Cr | 1a | 5 | N | 1a | 1.77 | . |
1 | Cr | 1a | 6 | N | 1a | 1.70 | . |
1 | Cr | 1a | 7 | N | 1a | 3.76 | . |
1 | Cr | 1a | 8 | N | 1a | 3.91 | . |
1 | Cr | 1a | 9 | N | 1a | 1.69 | . |
2 | Cr | 1a | 3 | Cr | 1a | 3.38 | . |
2 | Cr | 1a | 4 | N | 1a | 3.71 | . |
2 | Cr | 1a | 5 | N | 1a | 3.74 | . |
2 | Cr | 1a | 6 | N | 1a | 1.76 | . |
2 | Cr | 1a | 7 | N | 1a | 1.72 | . |
2 | Cr | 1a | 8 | N | 1a | 1.67 | . |
2 | Cr | 1a | 9 | N | 1a | 1.77 | . |
3 | Cr | 1a | 4 | N | 1a | 1.71 | . |
3 | Cr | 1a | 5 | N | 1a | 1.69 | . |
3 | Cr | 1a | 6 | N | 1a | 3.89 | . |
3 | Cr | 1a | 7 | N | 1a | 1.73 | . |
3 | Cr | 1a | 8 | N | 1a | 1.79 | . |
3 | Cr | 1a | 9 | N | 1a | 3.66 | . |
4 | N | 1a | 5 | N | 1a | 2.79 | . |
4 | N | 1a | 6 | N | 1a | 2.83 | . |
4 | N | 1a | 7 | N | 1a | 2.86 | . |
4 | N | 1a | 8 | N | 1a | 2.83 | . |
4 | N | 1a | 9 | N | 1a | 2.81 | . |
5 | N | 1a | 6 | N | 1a | 2.83 | . |
5 | N | 1a | 7 | N | 1a | 2.78 | . |
5 | N | 1a | 8 | N | 1a | 2.85 | . |
5 | N | 1a | 9 | N | 1a | 2.85 | . |
6 | N | 1a | 7 | N | 1a | 2.83 | . |
6 | N | 1a | 8 | N | 1a | 2.86 | . |
6 | N | 1a | 9 | N | 1a | 2.77 | . |
7 | N | 1a | 8 | N | 1a | 2.76 | . |
7 | N | 1a | 9 | N | 1a | 2.86 | . |
8 | N | 1a | 9 | N | 1a | 2.76 | . |
DFT calculations |
|
LMTO-GF calculations |
|
References |
Materials Project: mp-1096928 |