Material:

Cr3C

ID:

MMD-3664

Explore database:

Compounds with the same formula: Cr3C (1 entry 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

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

Cr3C

The number of formula units per unit cell

4

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

5.1860

b (Å)

6.6588

c (Å)

4.5253

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

156.271

Density (g/cm3)

7.141

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-123.1 meV/atom

Formation energy above hull

12.2 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Cr3C

1 entry 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 8d 0.342321 0.678002 0.059638 -0.00 . .
2 Cr 8d 0.157679 0.178002 0.440362 -0.00 . .
3 Cr 8d 0.657679 0.321998 0.559638 -0.00 . .
4 Cr 8d 0.842321 0.821998 0.940362 -0.00 . .
5 Cr 8d 0.657679 0.321998 0.940362 -0.00 . .
6 Cr 8d 0.842321 0.821998 0.559638 -0.00 . .
7 Cr 8d 0.342321 0.678002 0.440362 -0.00 . .
8 Cr 8d 0.157679 0.178002 0.059638 -0.00 . .
9 Cr 4c 0.841525 0.530907 0.250000 0.00 . .
10 Cr 4c 0.658475 0.030907 0.250000 0.00 . .
11 Cr 4c 0.158475 0.469093 0.750000 0.00 . .
12 Cr 4c 0.341525 0.969093 0.750000 0.00 . .
13 C 4c 0.067853 0.873883 0.250000 -0.00 . .
14 C 4c 0.432147 0.373883 0.250000 -0.00 . .
15 C 4c 0.932147 0.126117 0.750000 -0.00 . .
16 C 4c 0.567853 0.626117 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 Cr 8d 2 Cr 8d 3.87 .
1 Cr 8d 3 Cr 8d 3.66 .
1 Cr 8d 4 Cr 8d 2.82 .
1 Cr 8d 5 Cr 8d 2.93 .
1 Cr 8d 6 Cr 8d 3.57 .
1 Cr 8d 7 Cr 8d 1.72 .
1 Cr 8d 8 Cr 8d 3.46 .
1 Cr 8d 9 Cr 4c 2.90 .
1 Cr 8d 10 Cr 4c 2.99 .
1 Cr 8d 11 Cr 4c 2.19 .
1 Cr 8d 12 Cr 4c 2.39 .
1 Cr 8d 13 C 4c 2.11 .
1 Cr 8d 14 C 4c 2.25 .
1 Cr 8d 15 C 4c 3.92 .
1 Cr 8d 16 C 4c 1.86 .
2 Cr 8d 3 Cr 8d 2.82 .
2 Cr 8d 4 Cr 8d 3.66 .
2 Cr 8d 5 Cr 8d 3.57 .
2 Cr 8d 6 Cr 8d 2.93 .
2 Cr 8d 7 Cr 8d 3.46 .
2 Cr 8d 8 Cr 8d 1.72 .
2 Cr 8d 9 Cr 4c 2.99 .
2 Cr 8d 10 Cr 4c 2.90 .
2 Cr 8d 11 Cr 4c 2.39 .
2 Cr 8d 12 Cr 4c 2.19 .
2 Cr 8d 13 C 4c 2.25 .
2 Cr 8d 14 C 4c 2.11 .
2 Cr 8d 15 C 4c 1.86 .
2 Cr 8d 16 C 4c 3.92 .
3 Cr 8d 4 Cr 8d 3.87 .
3 Cr 8d 5 Cr 8d 1.72 .
3 Cr 8d 6 Cr 8d 3.46 .
3 Cr 8d 7 Cr 8d 2.93 .
3 Cr 8d 8 Cr 8d 3.57 .
3 Cr 8d 9 Cr 4c 2.19 .
3 Cr 8d 10 Cr 4c 2.39 .
3 Cr 8d 11 Cr 4c 2.90 .
3 Cr 8d 12 Cr 4c 2.99 .
3 Cr 8d 13 C 4c 3.92 .
3 Cr 8d 14 C 4c 1.86 .
3 Cr 8d 15 C 4c 2.11 .
3 Cr 8d 16 C 4c 2.25 .
4 Cr 8d 5 Cr 8d 3.46 .
4 Cr 8d 6 Cr 8d 1.72 .
4 Cr 8d 7 Cr 8d 3.57 .
4 Cr 8d 8 Cr 8d 2.93 .
4 Cr 8d 9 Cr 4c 2.39 .
4 Cr 8d 10 Cr 4c 2.19 .
4 Cr 8d 11 Cr 4c 2.99 .
4 Cr 8d 12 Cr 4c 2.90 .
4 Cr 8d 13 C 4c 1.86 .
4 Cr 8d 14 C 4c 3.92 .
4 Cr 8d 15 C 4c 2.25 .
4 Cr 8d 16 C 4c 2.11 .
5 Cr 8d 6 Cr 8d 3.87 .
5 Cr 8d 7 Cr 8d 3.66 .
5 Cr 8d 8 Cr 8d 2.82 .
5 Cr 8d 9 Cr 4c 2.19 .
5 Cr 8d 10 Cr 4c 2.39 .
5 Cr 8d 11 Cr 4c 2.90 .
5 Cr 8d 12 Cr 4c 2.99 .
5 Cr 8d 13 C 4c 3.92 .
5 Cr 8d 14 C 4c 1.86 .
5 Cr 8d 15 C 4c 2.11 .
5 Cr 8d 16 C 4c 2.25 .
6 Cr 8d 7 Cr 8d 2.82 .
6 Cr 8d 8 Cr 8d 3.66 .
6 Cr 8d 9 Cr 4c 2.39 .
6 Cr 8d 10 Cr 4c 2.19 .
6 Cr 8d 11 Cr 4c 2.99 .
6 Cr 8d 12 Cr 4c 2.90 .
6 Cr 8d 13 C 4c 1.86 .
6 Cr 8d 14 C 4c 3.92 .
6 Cr 8d 15 C 4c 2.25 .
6 Cr 8d 16 C 4c 2.11 .
7 Cr 8d 8 Cr 8d 3.87 .
7 Cr 8d 9 Cr 4c 2.90 .
7 Cr 8d 10 Cr 4c 2.99 .
7 Cr 8d 11 Cr 4c 2.19 .
7 Cr 8d 12 Cr 4c 2.39 .
7 Cr 8d 13 C 4c 2.11 .
7 Cr 8d 14 C 4c 2.25 .
7 Cr 8d 15 C 4c 3.92 .
7 Cr 8d 16 C 4c 1.86 .
8 Cr 8d 9 Cr 4c 2.99 .
8 Cr 8d 10 Cr 4c 2.90 .
8 Cr 8d 11 Cr 4c 2.39 .
8 Cr 8d 12 Cr 4c 2.19 .
8 Cr 8d 13 C 4c 2.25 .
8 Cr 8d 14 C 4c 2.11 .
8 Cr 8d 15 C 4c 1.86 .
8 Cr 8d 16 C 4c 3.92 .
9 Cr 4c 10 Cr 4c 3.46 .
9 Cr 4c 11 Cr 4c 2.83 .
9 Cr 4c 12 Cr 4c 4.51 .
9 Cr 4c 13 C 4c 2.57 .
9 Cr 4c 14 C 4c 2.37 .
9 Cr 4c 15 C 4c 3.55 .
9 Cr 4c 16 C 4c 2.75 .
10 Cr 4c 11 Cr 4c 4.51 .
10 Cr 4c 12 Cr 4c 2.83 .
10 Cr 4c 13 C 4c 2.37 .
10 Cr 4c 14 C 4c 2.57 .
10 Cr 4c 15 C 4c 2.75 .
10 Cr 4c 16 C 4c 3.55 .
11 Cr 4c 12 Cr 4c 3.46 .
11 Cr 4c 13 C 4c 3.55 .
11 Cr 4c 14 C 4c 2.75 .
11 Cr 4c 15 C 4c 2.57 .
11 Cr 4c 16 C 4c 2.37 .
12 Cr 4c 13 C 4c 2.75 .
12 Cr 4c 14 C 4c 3.55 .
12 Cr 4c 15 C 4c 2.37 .
12 Cr 4c 16 C 4c 2.57 .
13 C 4c 14 C 4c 3.83 .
13 C 4c 15 C 4c 2.90 .
13 C 4c 16 C 4c 3.82 .
14 C 4c 15 C 4c 3.82 .
14 C 4c 16 C 4c 2.90 .
15 C 4c 16 C 4c 3.83 .
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-1189286
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