Material:

NbCr2

ID:

MMD-3665

Explore database:

Compounds with the same formula: NbCr2 (4 entries found)
Compounds with the same elements: Nb-Cr (11 entries found)
Navigation:
Space group | Lattice parameters | Thermodynamic properties | Phase diagram | Magnetic properties | Atomic positions and site-specific magnetic data | Pair-wise magnetic data | Methods | References

Space group:

Crystal system

hexagonal

Space group number

194

Hermann-Mauguin

P6_3/mmc

Hall

-P 6c 2c

Point group

6/mmm

Structure data:

Normalized formula

NbCr2

The number of formula units per unit cell

8

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

4.9236

b (Å)

4.9236

c (Å)

16.0853

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

337.690

Density (g/cm3)

7.746

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-38.8 meV/atom

Formation energy above hull

6.8 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: NbCr2

4 entries found

Compounds with the same elements: Nb-Cr

11 entries found

Magnetic properties:

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)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Nb 4e 0.000000 0.000000 0.405349 -0.00 . .
2 Nb 4e 0.000000 0.000000 0.594651 -0.00 . .
3 Nb 4e 0.000000 0.000000 0.905349 -0.00 . .
4 Nb 4e 0.000000 0.000000 0.094651 -0.00 . .
5 Nb 4f 0.333333 0.666667 0.656460 -0.00 . .
6 Nb 4f 0.666667 0.333333 0.343540 -0.00 . .
7 Nb 4f 0.666667 0.333333 0.156460 -0.00 . .
8 Nb 4f 0.333333 0.666667 0.843540 -0.00 . .
9 Cr 4f 0.333333 0.666667 0.376440 0.00 . .
10 Cr 4f 0.666667 0.333333 0.623560 0.00 . .
11 Cr 4f 0.666667 0.333333 0.876440 0.00 . .
12 Cr 4f 0.333333 0.666667 0.123560 0.00 . .
13 Cr 6g 0.500000 0.500000 0.500000 -0.00 . .
14 Cr 6g 0.500000 0.000000 0.500000 -0.00 . .
15 Cr 6g 0.000000 0.500000 0.500000 -0.00 . .
16 Cr 6g 0.500000 0.500000 0.000000 -0.00 . .
17 Cr 6g 0.500000 0.000000 0.000000 -0.00 . .
18 Cr 6g 0.000000 0.500000 0.000000 -0.00 . .
19 Cr 6h 0.163859 0.836141 0.250000 -0.00 . .
20 Cr 6h 0.163859 0.327718 0.250000 -0.00 . .
21 Cr 6h 0.672282 0.836141 0.250000 -0.00 . .
22 Cr 6h 0.836141 0.163859 0.750000 -0.00 . .
23 Cr 6h 0.836141 0.672282 0.750000 -0.00 . .
24 Cr 6h 0.327718 0.163859 0.750000 -0.00 . .
w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
Esoc100 (001): Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual Esoc values are temporarily not available while we perform maintenance.)
Terms and conditions

Site-resolved magnetic moments:

Local magnetic moments

Pair-wise magnetic data:

site i site j distance (Å) Jij (meV)
1 Nb 4e 2 Nb 4e 3.04 .
1 Nb 4e 3 Nb 4e 8.04 .
1 Nb 4e 4 Nb 4e 5.00 .
1 Nb 4e 5 Nb 4f 4.94 .
1 Nb 4e 6 Nb 4f 3.01 .
1 Nb 4e 7 Nb 4f 4.91 .
1 Nb 4e 8 Nb 4f 7.60 .
1 Nb 4e 9 Cr 4f 2.88 .
1 Nb 4e 10 Cr 4f 4.52 .
1 Nb 4e 11 Cr 4f 8.09 .
1 Nb 4e 12 Cr 4f 5.35 .
1 Nb 4e 13 Cr 6g 2.89 .
1 Nb 4e 14 Cr 6g 2.89 .
1 Nb 4e 15 Cr 6g 2.89 .
1 Nb 4e 16 Cr 6g 6.97 .
1 Nb 4e 17 Cr 6g 6.97 .
1 Nb 4e 18 Cr 6g 6.97 .
1 Nb 4e 19 Cr 6h 2.86 .
1 Nb 4e 20 Cr 6h 2.86 .
1 Nb 4e 21 Cr 6h 2.86 .
1 Nb 4e 22 Cr 6h 5.72 .
1 Nb 4e 23 Cr 6h 5.72 .
1 Nb 4e 24 Cr 6h 5.72 .
2 Nb 4e 3 Nb 4e 5.00 .
2 Nb 4e 4 Nb 4e 8.04 .
2 Nb 4e 5 Nb 4f 3.01 .
2 Nb 4e 6 Nb 4f 4.94 .
2 Nb 4e 7 Nb 4f 7.60 .
2 Nb 4e 8 Nb 4f 4.91 .
2 Nb 4e 9 Cr 4f 4.52 .
2 Nb 4e 10 Cr 4f 2.88 .
2 Nb 4e 11 Cr 4f 5.35 .
2 Nb 4e 12 Cr 4f 8.09 .
2 Nb 4e 13 Cr 6g 2.89 .
2 Nb 4e 14 Cr 6g 2.89 .
2 Nb 4e 15 Cr 6g 2.89 .
2 Nb 4e 16 Cr 6g 6.97 .
2 Nb 4e 17 Cr 6g 6.97 .
2 Nb 4e 18 Cr 6g 6.97 .
2 Nb 4e 19 Cr 6h 5.72 .
2 Nb 4e 20 Cr 6h 5.72 .
2 Nb 4e 21 Cr 6h 5.72 .
2 Nb 4e 22 Cr 6h 2.86 .
2 Nb 4e 23 Cr 6h 2.86 .
2 Nb 4e 24 Cr 6h 2.86 .
3 Nb 4e 4 Nb 4e 3.04 .
3 Nb 4e 5 Nb 4f 4.91 .
3 Nb 4e 6 Nb 4f 7.60 .
3 Nb 4e 7 Nb 4f 4.94 .
3 Nb 4e 8 Nb 4f 3.01 .
3 Nb 4e 9 Cr 4f 8.09 .
3 Nb 4e 10 Cr 4f 5.35 .
3 Nb 4e 11 Cr 4f 2.88 .
3 Nb 4e 12 Cr 4f 4.52 .
3 Nb 4e 13 Cr 6g 6.97 .
3 Nb 4e 14 Cr 6g 6.97 .
3 Nb 4e 15 Cr 6g 6.97 .
3 Nb 4e 16 Cr 6g 2.89 .
3 Nb 4e 17 Cr 6g 2.89 .
3 Nb 4e 18 Cr 6g 2.89 .
3 Nb 4e 19 Cr 6h 5.72 .
3 Nb 4e 20 Cr 6h 5.72 .
3 Nb 4e 21 Cr 6h 5.72 .
3 Nb 4e 22 Cr 6h 2.86 .
3 Nb 4e 23 Cr 6h 2.86 .
3 Nb 4e 24 Cr 6h 2.86 .
4 Nb 4e 5 Nb 4f 7.60 .
4 Nb 4e 6 Nb 4f 4.91 .
4 Nb 4e 7 Nb 4f 3.01 .
4 Nb 4e 8 Nb 4f 4.94 .
4 Nb 4e 9 Cr 4f 5.35 .
4 Nb 4e 10 Cr 4f 8.09 .
4 Nb 4e 11 Cr 4f 4.52 .
4 Nb 4e 12 Cr 4f 2.88 .
4 Nb 4e 13 Cr 6g 6.97 .
4 Nb 4e 14 Cr 6g 6.97 .
4 Nb 4e 15 Cr 6g 6.97 .
4 Nb 4e 16 Cr 6g 2.89 .
4 Nb 4e 17 Cr 6g 2.89 .
4 Nb 4e 18 Cr 6g 2.89 .
4 Nb 4e 19 Cr 6h 2.86 .
4 Nb 4e 20 Cr 6h 2.86 .
4 Nb 4e 21 Cr 6h 2.86 .
4 Nb 4e 22 Cr 6h 5.72 .
4 Nb 4e 23 Cr 6h 5.72 .
4 Nb 4e 24 Cr 6h 5.72 .
5 Nb 4f 6 Nb 4f 5.78 .
5 Nb 4f 7 Nb 4f 8.53 .
5 Nb 4f 8 Nb 4f 3.01 .
5 Nb 4f 9 Cr 4f 4.50 .
5 Nb 4f 10 Cr 4f 2.89 .
5 Nb 4f 11 Cr 4f 4.54 .
5 Nb 4f 12 Cr 4f 7.51 .
5 Nb 4f 13 Cr 6g 2.89 .
5 Nb 4f 14 Cr 6g 2.89 .
5 Nb 4f 15 Cr 6g 2.89 .
5 Nb 4f 16 Cr 6g 5.71 .
5 Nb 4f 17 Cr 6g 5.71 .
5 Nb 4f 18 Cr 6g 5.71 .
5 Nb 4f 19 Cr 6h 6.70 .
5 Nb 4f 20 Cr 6h 6.70 .
5 Nb 4f 21 Cr 6h 6.70 .
5 Nb 4f 22 Cr 6h 2.89 .
5 Nb 4f 23 Cr 6h 2.89 .
5 Nb 4f 24 Cr 6h 2.89 .
6 Nb 4f 7 Nb 4f 3.01 .
6 Nb 4f 8 Nb 4f 8.53 .
6 Nb 4f 9 Cr 4f 2.89 .
6 Nb 4f 10 Cr 4f 4.50 .
6 Nb 4f 11 Cr 4f 7.51 .
6 Nb 4f 12 Cr 4f 4.54 .
6 Nb 4f 13 Cr 6g 2.89 .
6 Nb 4f 14 Cr 6g 2.89 .
6 Nb 4f 15 Cr 6g 2.89 .
6 Nb 4f 16 Cr 6g 5.71 .
6 Nb 4f 17 Cr 6g 5.71 .
6 Nb 4f 18 Cr 6g 5.71 .
6 Nb 4f 19 Cr 6h 2.89 .
6 Nb 4f 20 Cr 6h 2.89 .
6 Nb 4f 21 Cr 6h 2.89 .
6 Nb 4f 22 Cr 6h 6.70 .
6 Nb 4f 23 Cr 6h 6.70 .
6 Nb 4f 24 Cr 6h 6.70 .
7 Nb 4f 8 Nb 4f 5.78 .
7 Nb 4f 9 Cr 4f 4.54 .
7 Nb 4f 10 Cr 4f 7.51 .
7 Nb 4f 11 Cr 4f 4.50 .
7 Nb 4f 12 Cr 4f 2.89 .
7 Nb 4f 13 Cr 6g 5.71 .
7 Nb 4f 14 Cr 6g 5.71 .
7 Nb 4f 15 Cr 6g 5.71 .
7 Nb 4f 16 Cr 6g 2.89 .
7 Nb 4f 17 Cr 6g 2.89 .
7 Nb 4f 18 Cr 6g 2.89 .
7 Nb 4f 19 Cr 6h 2.89 .
7 Nb 4f 20 Cr 6h 2.89 .
7 Nb 4f 21 Cr 6h 2.89 .
7 Nb 4f 22 Cr 6h 6.70 .
7 Nb 4f 23 Cr 6h 6.70 .
7 Nb 4f 24 Cr 6h 6.70 .
8 Nb 4f 9 Cr 4f 7.51 .
8 Nb 4f 10 Cr 4f 4.54 .
8 Nb 4f 11 Cr 4f 2.89 .
8 Nb 4f 12 Cr 4f 4.50 .
8 Nb 4f 13 Cr 6g 5.71 .
8 Nb 4f 14 Cr 6g 5.71 .
8 Nb 4f 15 Cr 6g 5.71 .
8 Nb 4f 16 Cr 6g 2.89 .
8 Nb 4f 17 Cr 6g 2.89 .
8 Nb 4f 18 Cr 6g 2.89 .
8 Nb 4f 19 Cr 6h 6.70 .
8 Nb 4f 20 Cr 6h 6.70 .
8 Nb 4f 21 Cr 6h 6.70 .
8 Nb 4f 22 Cr 6h 2.89 .
8 Nb 4f 23 Cr 6h 2.89 .
8 Nb 4f 24 Cr 6h 2.89 .
9 Cr 4f 10 Cr 4f 4.89 .
9 Cr 4f 11 Cr 4f 8.53 .
9 Cr 4f 12 Cr 4f 4.07 .
9 Cr 4f 13 Cr 6g 2.44 .
9 Cr 4f 14 Cr 6g 2.44 .
9 Cr 4f 15 Cr 6g 2.44 .
9 Cr 4f 16 Cr 6g 6.22 .
9 Cr 4f 17 Cr 6g 6.22 .
9 Cr 4f 18 Cr 6g 6.22 .
9 Cr 4f 19 Cr 6h 2.50 .
9 Cr 4f 20 Cr 6h 2.50 .
9 Cr 4f 21 Cr 6h 2.50 .
9 Cr 4f 22 Cr 6h 6.49 .
9 Cr 4f 23 Cr 6h 6.49 .
9 Cr 4f 24 Cr 6h 6.49 .
10 Cr 4f 11 Cr 4f 4.07 .
10 Cr 4f 12 Cr 4f 8.53 .
10 Cr 4f 13 Cr 6g 2.44 .
10 Cr 4f 14 Cr 6g 2.44 .
10 Cr 4f 15 Cr 6g 2.44 .
10 Cr 4f 16 Cr 6g 6.22 .
10 Cr 4f 17 Cr 6g 6.22 .
10 Cr 4f 18 Cr 6g 6.22 .
10 Cr 4f 19 Cr 6h 6.49 .
10 Cr 4f 20 Cr 6h 6.49 .
10 Cr 4f 21 Cr 6h 6.49 .
10 Cr 4f 22 Cr 6h 2.50 .
10 Cr 4f 23 Cr 6h 2.50 .
10 Cr 4f 24 Cr 6h 2.50 .
11 Cr 4f 12 Cr 4f 4.89 .
11 Cr 4f 13 Cr 6g 6.22 .
11 Cr 4f 14 Cr 6g 6.22 .
11 Cr 4f 15 Cr 6g 6.22 .
11 Cr 4f 16 Cr 6g 2.44 .
11 Cr 4f 17 Cr 6g 2.44 .
11 Cr 4f 18 Cr 6g 2.44 .
11 Cr 4f 19 Cr 6h 6.49 .
11 Cr 4f 20 Cr 6h 6.49 .
11 Cr 4f 21 Cr 6h 6.49 .
11 Cr 4f 22 Cr 6h 2.50 .
11 Cr 4f 23 Cr 6h 2.50 .
11 Cr 4f 24 Cr 6h 2.50 .
12 Cr 4f 13 Cr 6g 6.22 .
12 Cr 4f 14 Cr 6g 6.22 .
12 Cr 4f 15 Cr 6g 6.22 .
12 Cr 4f 16 Cr 6g 2.44 .
12 Cr 4f 17 Cr 6g 2.44 .
12 Cr 4f 18 Cr 6g 2.44 .
12 Cr 4f 19 Cr 6h 2.50 .
12 Cr 4f 20 Cr 6h 2.50 .
12 Cr 4f 21 Cr 6h 2.50 .
12 Cr 4f 22 Cr 6h 6.49 .
12 Cr 4f 23 Cr 6h 6.49 .
12 Cr 4f 24 Cr 6h 6.49 .
13 Cr 6g 14 Cr 6g 2.46 .
13 Cr 6g 15 Cr 6g 2.46 .
13 Cr 6g 16 Cr 6g 8.04 .
13 Cr 6g 17 Cr 6g 8.41 .
13 Cr 6g 18 Cr 6g 8.41 .
13 Cr 6g 19 Cr 6h 4.92 .
13 Cr 6g 20 Cr 6h 4.27 .
13 Cr 6g 21 Cr 6h 4.27 .
13 Cr 6g 22 Cr 6h 4.92 .
13 Cr 6g 23 Cr 6h 4.27 .
13 Cr 6g 24 Cr 6h 4.27 .
14 Cr 6g 15 Cr 6g 2.46 .
14 Cr 6g 16 Cr 6g 8.41 .
14 Cr 6g 17 Cr 6g 8.04 .
14 Cr 6g 18 Cr 6g 8.41 .
14 Cr 6g 19 Cr 6h 4.27 .
14 Cr 6g 20 Cr 6h 4.92 .
14 Cr 6g 21 Cr 6h 4.27 .
14 Cr 6g 22 Cr 6h 4.27 .
14 Cr 6g 23 Cr 6h 4.92 .
14 Cr 6g 24 Cr 6h 4.27 .
15 Cr 6g 16 Cr 6g 8.41 .
15 Cr 6g 17 Cr 6g 8.41 .
15 Cr 6g 18 Cr 6g 8.04 .
15 Cr 6g 19 Cr 6h 4.27 .
15 Cr 6g 20 Cr 6h 4.27 .
15 Cr 6g 21 Cr 6h 4.92 .
15 Cr 6g 22 Cr 6h 4.27 .
15 Cr 6g 23 Cr 6h 4.27 .
15 Cr 6g 24 Cr 6h 4.92 .
16 Cr 6g 17 Cr 6g 2.46 .
16 Cr 6g 18 Cr 6g 2.46 .
16 Cr 6g 19 Cr 6h 4.92 .
16 Cr 6g 20 Cr 6h 4.27 .
16 Cr 6g 21 Cr 6h 4.27 .
16 Cr 6g 22 Cr 6h 4.92 .
16 Cr 6g 23 Cr 6h 4.27 .
16 Cr 6g 24 Cr 6h 4.27 .
17 Cr 6g 18 Cr 6g 2.46 .
17 Cr 6g 19 Cr 6h 4.27 .
17 Cr 6g 20 Cr 6h 4.92 .
17 Cr 6g 21 Cr 6h 4.27 .
17 Cr 6g 22 Cr 6h 4.27 .
17 Cr 6g 23 Cr 6h 4.92 .
17 Cr 6g 24 Cr 6h 4.27 .
18 Cr 6g 19 Cr 6h 4.27 .
18 Cr 6g 20 Cr 6h 4.27 .
18 Cr 6g 21 Cr 6h 4.92 .
18 Cr 6g 22 Cr 6h 4.27 .
18 Cr 6g 23 Cr 6h 4.27 .
18 Cr 6g 24 Cr 6h 4.92 .
19 Cr 6h 20 Cr 6h 2.42 .
19 Cr 6h 21 Cr 6h 2.42 .
19 Cr 6h 22 Cr 6h 8.51 .
19 Cr 6h 23 Cr 6h 8.16 .
19 Cr 6h 24 Cr 6h 8.16 .
20 Cr 6h 21 Cr 6h 2.42 .
20 Cr 6h 22 Cr 6h 8.16 .
20 Cr 6h 23 Cr 6h 8.51 .
20 Cr 6h 24 Cr 6h 8.16 .
21 Cr 6h 22 Cr 6h 8.16 .
21 Cr 6h 23 Cr 6h 8.16 .
21 Cr 6h 24 Cr 6h 8.51 .
22 Cr 6h 23 Cr 6h 2.42 .
22 Cr 6h 24 Cr 6h 2.42 .
23 Cr 6h 24 Cr 6h 2.42 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
Terms and conditions

Pair-resolved magnetic exchange parameters:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (None, None, None) for magnetic anisotropy calculations
  • package: QE (v6.3)

LMTO-GF calculations

  • k-point grid: (kx, ky, kz) =
  • energy mesh: 41 points on an elliptical contour
  • package: Questaal (v7)

References:

References

Materials Project: mp-1191777
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: