Material:

Cr3C2

ID:

MMD-3719

Explore database:

Compounds with the same formula: Cr3C2 (2 entries found)
Compounds with the same elements: Cr-C (9 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

orthorhombic

Space group number

63

Hermann-Mauguin

Cmcm

Hall

-C 2c 2

Point group

mmm

Structure data:

Normalized formula

Cr3C2

The number of formula units per unit cell

4

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

2.8155

b (Å)

9.2230

c (Å)

6.9167

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

179.607

Density (g/cm3)

6.657

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-146.6 meV/atom

Formation energy above hull

27.5 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Cr3C2

2 entries found

Compounds with the same elements: Cr-C

9 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 Cr 4c 0.000000 0.401116 0.750000 -0.00 . .
2 Cr 4c 0.000000 0.143502 0.929988 -0.00 . .
3 Cr 4c 0.500000 0.098884 0.250000 -0.00 . .
4 Cr 4c 0.500000 0.356498 0.070012 0.00 . .
5 Cr 8f 0.000000 0.143502 0.570012 0.00 . .
6 Cr 8f 0.500000 0.356498 0.429988 0.00 . .
7 Cr 8f 0.500000 0.901116 0.750000 -0.00 . .
8 Cr 8f 0.500000 0.643502 0.929988 0.00 . .
9 Cr 8f 0.000000 0.598884 0.250000 -0.00 . .
10 Cr 8f 0.000000 0.856498 0.070012 -0.00 . .
11 Cr 8f 0.500000 0.643502 0.570012 0.00 . .
12 Cr 8f 0.000000 0.856498 0.429988 0.00 . .
13 C 4c 0.500000 0.253971 0.750000 0.00 . .
14 C 4c 0.000000 0.246029 0.250000 -0.00 . .
15 C 4c 0.500000 0.000000 0.000000 0.00 . .
16 C 4c 0.500000 0.000000 0.500000 -0.00 . .
17 C 4b 0.000000 0.753971 0.750000 -0.00 . .
18 C 4b 0.500000 0.746029 0.250000 0.00 . .
19 C 4b 0.000000 0.500000 0.000000 -0.00 . .
20 C 4b 0.000000 0.500000 0.500000 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 Cr 4c 2 Cr 4c 2.68 .
1 Cr 4c 3 Cr 4c 4.66 .
1 Cr 4c 4 Cr 4c 2.66 .
1 Cr 4c 5 Cr 8f 2.68 .
1 Cr 4c 6 Cr 8f 2.66 .
1 Cr 4c 7 Cr 8f 4.82 .
1 Cr 4c 8 Cr 8f 2.92 .
1 Cr 4c 9 Cr 8f 3.91 .
1 Cr 4c 10 Cr 8f 4.75 .
1 Cr 4c 11 Cr 8f 2.92 .
1 Cr 4c 12 Cr 8f 4.75 .
1 Cr 4c 13 C 4c 1.96 .
1 Cr 4c 14 C 4c 3.74 .
1 Cr 4c 15 C 4c 4.32 .
1 Cr 4c 16 C 4c 4.32 .
1 Cr 4c 17 C 4b 3.25 .
1 Cr 4c 18 C 4b 4.91 .
1 Cr 4c 19 C 4b 1.95 .
1 Cr 4c 20 C 4b 1.95 .
2 Cr 4c 3 Cr 4c 2.66 .
2 Cr 4c 4 Cr 4c 2.60 .
2 Cr 4c 5 Cr 8f 2.49 .
2 Cr 4c 6 Cr 8f 4.22 .
2 Cr 4c 7 Cr 8f 2.92 .
2 Cr 4c 8 Cr 8f 4.82 .
2 Cr 4c 9 Cr 8f 4.75 .
2 Cr 4c 10 Cr 8f 2.82 .
2 Cr 4c 11 Cr 8f 5.43 .
2 Cr 4c 12 Cr 8f 4.36 .
2 Cr 4c 13 C 4c 2.14 .
2 Cr 4c 14 C 4c 2.41 .
2 Cr 4c 15 C 4c 1.99 .
2 Cr 4c 16 C 4c 3.55 .
2 Cr 4c 17 C 4b 3.80 .
2 Cr 4c 18 C 4b 4.51 .
2 Cr 4c 19 C 4b 3.32 .
2 Cr 4c 20 C 4b 4.43 .
3 Cr 4c 4 Cr 4c 2.68 .
3 Cr 4c 5 Cr 8f 2.66 .
3 Cr 4c 6 Cr 8f 2.68 .
3 Cr 4c 7 Cr 8f 3.91 .
3 Cr 4c 8 Cr 8f 4.75 .
3 Cr 4c 9 Cr 8f 4.82 .
3 Cr 4c 10 Cr 8f 2.92 .
3 Cr 4c 11 Cr 8f 4.75 .
3 Cr 4c 12 Cr 8f 2.92 .
3 Cr 4c 13 C 4c 3.74 .
3 Cr 4c 14 C 4c 1.96 .
3 Cr 4c 15 C 4c 1.95 .
3 Cr 4c 16 C 4c 1.95 .
3 Cr 4c 17 C 4b 4.91 .
3 Cr 4c 18 C 4b 3.25 .
3 Cr 4c 19 C 4b 4.32 .
3 Cr 4c 20 C 4b 4.32 .
4 Cr 4c 5 Cr 8f 4.22 .
4 Cr 4c 6 Cr 8f 2.49 .
4 Cr 4c 7 Cr 8f 4.75 .
4 Cr 4c 8 Cr 8f 2.82 .
4 Cr 4c 9 Cr 8f 2.92 .
4 Cr 4c 10 Cr 8f 4.82 .
4 Cr 4c 11 Cr 8f 4.36 .
4 Cr 4c 12 Cr 8f 5.43 .
4 Cr 4c 13 C 4c 2.41 .
4 Cr 4c 14 C 4c 2.14 .
4 Cr 4c 15 C 4c 3.32 .
4 Cr 4c 16 C 4c 4.43 .
4 Cr 4c 17 C 4b 4.51 .
4 Cr 4c 18 C 4b 3.80 .
4 Cr 4c 19 C 4b 1.99 .
4 Cr 4c 20 C 4b 3.55 .
5 Cr 8f 6 Cr 8f 2.60 .
5 Cr 8f 7 Cr 8f 2.92 .
5 Cr 8f 8 Cr 8f 5.43 .
5 Cr 8f 9 Cr 8f 4.75 .
5 Cr 8f 10 Cr 8f 4.36 .
5 Cr 8f 11 Cr 8f 4.82 .
5 Cr 8f 12 Cr 8f 2.82 .
5 Cr 8f 13 C 4c 2.14 .
5 Cr 8f 14 C 4c 2.41 .
5 Cr 8f 15 C 4c 3.55 .
5 Cr 8f 16 C 4c 1.99 .
5 Cr 8f 17 C 4b 3.80 .
5 Cr 8f 18 C 4b 4.51 .
5 Cr 8f 19 C 4b 4.43 .
5 Cr 8f 20 C 4b 3.32 .
6 Cr 8f 7 Cr 8f 4.75 .
6 Cr 8f 8 Cr 8f 4.36 .
6 Cr 8f 9 Cr 8f 2.92 .
6 Cr 8f 10 Cr 8f 5.43 .
6 Cr 8f 11 Cr 8f 2.82 .
6 Cr 8f 12 Cr 8f 4.82 .
6 Cr 8f 13 C 4c 2.41 .
6 Cr 8f 14 C 4c 2.14 .
6 Cr 8f 15 C 4c 4.43 .
6 Cr 8f 16 C 4c 3.32 .
6 Cr 8f 17 C 4b 4.51 .
6 Cr 8f 18 C 4b 3.80 .
6 Cr 8f 19 C 4b 3.55 .
6 Cr 8f 20 C 4b 1.99 .
7 Cr 8f 8 Cr 8f 2.68 .
7 Cr 8f 9 Cr 8f 4.66 .
7 Cr 8f 10 Cr 8f 2.66 .
7 Cr 8f 11 Cr 8f 2.68 .
7 Cr 8f 12 Cr 8f 2.66 .
7 Cr 8f 13 C 4c 3.25 .
7 Cr 8f 14 C 4c 4.91 .
7 Cr 8f 15 C 4c 1.95 .
7 Cr 8f 16 C 4c 1.95 .
7 Cr 8f 17 C 4b 1.96 .
7 Cr 8f 18 C 4b 3.74 .
7 Cr 8f 19 C 4b 4.32 .
7 Cr 8f 20 C 4b 4.32 .
8 Cr 8f 9 Cr 8f 2.66 .
8 Cr 8f 10 Cr 8f 2.60 .
8 Cr 8f 11 Cr 8f 2.49 .
8 Cr 8f 12 Cr 8f 4.22 .
8 Cr 8f 13 C 4c 3.80 .
8 Cr 8f 14 C 4c 4.51 .
8 Cr 8f 15 C 4c 3.32 .
8 Cr 8f 16 C 4c 4.43 .
8 Cr 8f 17 C 4b 2.14 .
8 Cr 8f 18 C 4b 2.41 .
8 Cr 8f 19 C 4b 1.99 .
8 Cr 8f 20 C 4b 3.55 .
9 Cr 8f 10 Cr 8f 2.68 .
9 Cr 8f 11 Cr 8f 2.66 .
9 Cr 8f 12 Cr 8f 2.68 .
9 Cr 8f 13 C 4c 4.91 .
9 Cr 8f 14 C 4c 3.25 .
9 Cr 8f 15 C 4c 4.32 .
9 Cr 8f 16 C 4c 4.32 .
9 Cr 8f 17 C 4b 3.74 .
9 Cr 8f 18 C 4b 1.96 .
9 Cr 8f 19 C 4b 1.95 .
9 Cr 8f 20 C 4b 1.95 .
10 Cr 8f 11 Cr 8f 4.22 .
10 Cr 8f 12 Cr 8f 2.49 .
10 Cr 8f 13 C 4c 4.51 .
10 Cr 8f 14 C 4c 3.80 .
10 Cr 8f 15 C 4c 1.99 .
10 Cr 8f 16 C 4c 3.55 .
10 Cr 8f 17 C 4b 2.41 .
10 Cr 8f 18 C 4b 2.14 .
10 Cr 8f 19 C 4b 3.32 .
10 Cr 8f 20 C 4b 4.43 .
11 Cr 8f 12 Cr 8f 2.60 .
11 Cr 8f 13 C 4c 3.80 .
11 Cr 8f 14 C 4c 4.51 .
11 Cr 8f 15 C 4c 4.43 .
11 Cr 8f 16 C 4c 3.32 .
11 Cr 8f 17 C 4b 2.14 .
11 Cr 8f 18 C 4b 2.41 .
11 Cr 8f 19 C 4b 3.55 .
11 Cr 8f 20 C 4b 1.99 .
12 Cr 8f 13 C 4c 4.51 .
12 Cr 8f 14 C 4c 3.80 .
12 Cr 8f 15 C 4c 3.55 .
12 Cr 8f 16 C 4c 1.99 .
12 Cr 8f 17 C 4b 2.41 .
12 Cr 8f 18 C 4b 2.14 .
12 Cr 8f 19 C 4b 4.43 .
12 Cr 8f 20 C 4b 3.32 .
13 C 4c 14 C 4c 3.73 .
13 C 4c 15 C 4c 2.91 .
13 C 4c 16 C 4c 2.91 .
13 C 4c 17 C 4b 4.82 .
13 C 4c 18 C 4b 5.71 .
13 C 4c 19 C 4b 3.18 .
13 C 4c 20 C 4b 3.18 .
14 C 4c 15 C 4c 3.18 .
14 C 4c 16 C 4c 3.18 .
14 C 4c 17 C 4b 5.71 .
14 C 4c 18 C 4b 4.82 .
14 C 4c 19 C 4b 2.91 .
14 C 4c 20 C 4b 2.91 .
15 C 4c 16 C 4c 3.46 .
15 C 4c 17 C 4b 3.18 .
15 C 4c 18 C 4b 2.91 .
15 C 4c 19 C 4b 4.82 .
15 C 4c 20 C 4b 5.93 .
16 C 4c 17 C 4b 3.18 .
16 C 4c 18 C 4b 2.91 .
16 C 4c 19 C 4b 5.93 .
16 C 4c 20 C 4b 4.82 .
17 C 4b 18 C 4b 3.73 .
17 C 4b 19 C 4b 2.91 .
17 C 4b 20 C 4b 2.91 .
18 C 4b 19 C 4b 3.18 .
18 C 4b 20 C 4b 3.18 .
19 C 4b 20 C 4b 3.46 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
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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-570112
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