NovoMag Database

Material:

Cr₃C₂

ID:

MMD-3696

Explore database:

Compounds with the same formula: Cr₃C₂ (2 entries found)

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

Space group:

Crystal system	orthorhombic
Space group number	62
Hermann-Mauguin	Pnma
Hall	-P 2ac 2n
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	5
Structure search	MP

Lattice parameters:

a (Å)	5.4956
b (Å)	2.7867
c (Å)	11.4801
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	175.815
Density (g/cm³)	6.801

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-174.0 meV/atom
Formation energy above hull	0 meV, (stable)

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 μ_B/cell
Averaged magnetic moment	0.00 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	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 (μ_B)	E^soc₁₀₀ (meV)	E^soc₀₀₁ (meV)
1	Cr	4c	0.250000	0.014493	0.095591	0.00	.	.
2	Cr	4c	0.750000	0.630442	0.069375	-0.00	.	.
3	Cr	4c	0.250000	0.693428	0.774348	-0.00	.	.
4	Cr	4c	0.250000	0.369558	0.930625	-0.00	.	.
5	Cr	4c	0.750000	0.985507	0.904409	0.00	.	.
6	Cr	4c	0.750000	0.485507	0.595591	0.00	.	.
7	Cr	4c	0.250000	0.869558	0.569375	-0.00	.	.
8	Cr	4c	0.750000	0.306572	0.225652	-0.00	.	.
9	Cr	4c	0.250000	0.193428	0.725652	-0.00	.	.
10	Cr	4c	0.750000	0.130442	0.430625	-0.00	.	.
11	Cr	4c	0.750000	0.806572	0.274348	-0.00	.	.
12	Cr	4c	0.250000	0.514493	0.404409	0.00	.	.
13	C	4c	0.750000	0.260035	0.047304	-0.00	.	.
14	C	4c	0.250000	0.590819	0.204049	0.00	.	.
15	C	4c	0.250000	0.239965	0.547304	-0.00	.	.
16	C	4c	0.750000	0.909181	0.704049	0.00	.	.
17	C	4c	0.750000	0.760035	0.452696	-0.00	.	.
18	C	4c	0.250000	0.090819	0.295951	0.00	.	.
19	C	4c	0.750000	0.409181	0.795951	0.00	.	.
20	C	4c	0.250000	0.739965	0.952696	-0.00	.	.

w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
E^soc_{100 (001)}: Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual E^soc values are temporarily not available while we perform maintenance.)

Terms and conditions

Site-resolved magnetic moments:

Pair-wise magnetic data:

site i			site j			distance (Å)	J_ij (meV)
1	Cr	4c	2	Cr	4c	2.96	.
1	Cr	4c	3	Cr	4c	3.79	.
1	Cr	4c	4	Cr	4c	2.14	.
1	Cr	4c	5	Cr	4c	3.52	.
1	Cr	4c	6	Cr	4c	6.50	.
1	Cr	4c	7	Cr	4c	5.45	.
1	Cr	4c	8	Cr	4c	3.23	.
1	Cr	4c	9	Cr	4c	4.28	.
1	Cr	4c	10	Cr	4c	4.74	.
1	Cr	4c	11	Cr	4c	3.48	.
1	Cr	4c	12	Cr	4c	3.81	.
1	Cr	4c	13	C	4c	2.89	.
1	Cr	4c	14	C	4c	1.72	.
1	Cr	4c	15	C	4c	5.22	.
1	Cr	4c	16	C	4c	5.28	.
1	Cr	4c	17	C	4c	4.99	.
1	Cr	4c	18	C	4c	2.31	.
1	Cr	4c	19	C	4c	4.54	.
1	Cr	4c	20	C	4c	1.81	.
2	Cr	4c	3	Cr	4c	4.36	.
2	Cr	4c	4	Cr	4c	3.26	.
2	Cr	4c	5	Cr	4c	2.14	.
2	Cr	4c	6	Cr	4c	5.45	.
2	Cr	4c	7	Cr	4c	6.40	.
2	Cr	4c	8	Cr	4c	2.01	.
2	Cr	4c	9	Cr	4c	4.96	.
2	Cr	4c	10	Cr	4c	4.38	.
2	Cr	4c	11	Cr	4c	2.40	.
2	Cr	4c	12	Cr	4c	4.74	.
2	Cr	4c	13	C	4c	1.06	.
2	Cr	4c	14	C	4c	3.15	.
2	Cr	4c	15	C	4c	6.23	.
2	Cr	4c	16	C	4c	4.27	.
2	Cr	4c	17	C	4c	4.42	.
2	Cr	4c	18	C	4c	4.00	.
2	Cr	4c	19	C	4c	3.20	.
2	Cr	4c	20	C	4c	3.07	.
3	Cr	4c	4	Cr	4c	2.01	.
3	Cr	4c	5	Cr	4c	3.23	.
3	Cr	4c	6	Cr	4c	3.48	.
3	Cr	4c	7	Cr	4c	2.40	.
3	Cr	4c	8	Cr	4c	5.96	.
3	Cr	4c	9	Cr	4c	1.50	.
3	Cr	4c	10	Cr	4c	4.96	.
3	Cr	4c	11	Cr	4c	6.37	.
3	Cr	4c	12	Cr	4c	4.28	.
3	Cr	4c	13	C	4c	4.34	.
3	Cr	4c	14	C	4c	4.94	.
3	Cr	4c	15	C	4c	2.90	.
3	Cr	4c	16	C	4c	2.93	.
3	Cr	4c	17	C	4c	4.61	.
3	Cr	4c	18	C	4c	5.60	.
3	Cr	4c	19	C	4c	2.87	.
3	Cr	4c	20	C	4c	2.05	.
4	Cr	4c	5	Cr	4c	2.96	.
4	Cr	4c	6	Cr	4c	4.74	.
4	Cr	4c	7	Cr	4c	4.38	.
4	Cr	4c	8	Cr	4c	4.36	.
4	Cr	4c	9	Cr	4c	2.40	.
4	Cr	4c	10	Cr	4c	6.40	.
4	Cr	4c	11	Cr	4c	4.96	.
4	Cr	4c	12	Cr	4c	5.45	.
4	Cr	4c	13	C	4c	3.07	.
4	Cr	4c	14	C	4c	3.20	.
4	Cr	4c	15	C	4c	4.42	.
4	Cr	4c	16	C	4c	4.00	.
4	Cr	4c	17	C	4c	6.23	.
4	Cr	4c	18	C	4c	4.27	.
4	Cr	4c	19	C	4c	3.15	.
4	Cr	4c	20	C	4c	1.06	.
5	Cr	4c	6	Cr	4c	3.81	.
5	Cr	4c	7	Cr	4c	4.74	.
5	Cr	4c	8	Cr	4c	3.79	.
5	Cr	4c	9	Cr	4c	3.48	.
5	Cr	4c	10	Cr	4c	5.45	.
5	Cr	4c	11	Cr	4c	4.28	.
5	Cr	4c	12	Cr	4c	6.50	.
5	Cr	4c	13	C	4c	1.81	.
5	Cr	4c	14	C	4c	4.54	.
5	Cr	4c	15	C	4c	4.99	.
5	Cr	4c	16	C	4c	2.31	.
5	Cr	4c	17	C	4c	5.22	.
5	Cr	4c	18	C	4c	5.28	.
5	Cr	4c	19	C	4c	1.72	.
5	Cr	4c	20	C	4c	2.89	.
6	Cr	4c	7	Cr	4c	2.96	.
6	Cr	4c	8	Cr	4c	4.28	.
6	Cr	4c	9	Cr	4c	3.23	.
6	Cr	4c	10	Cr	4c	2.14	.
6	Cr	4c	11	Cr	4c	3.79	.
6	Cr	4c	12	Cr	4c	3.52	.
6	Cr	4c	13	C	4c	5.22	.
6	Cr	4c	14	C	4c	5.28	.
6	Cr	4c	15	C	4c	2.89	.
6	Cr	4c	16	C	4c	1.72	.
6	Cr	4c	17	C	4c	1.81	.
6	Cr	4c	18	C	4c	4.54	.
6	Cr	4c	19	C	4c	2.31	.
6	Cr	4c	20	C	4c	4.99	.
7	Cr	4c	8	Cr	4c	4.96	.
7	Cr	4c	9	Cr	4c	2.01	.
7	Cr	4c	10	Cr	4c	3.26	.
7	Cr	4c	11	Cr	4c	4.36	.
7	Cr	4c	12	Cr	4c	2.14	.
7	Cr	4c	13	C	4c	6.23	.
7	Cr	4c	14	C	4c	4.27	.
7	Cr	4c	15	C	4c	1.06	.
7	Cr	4c	16	C	4c	3.15	.
7	Cr	4c	17	C	4c	3.07	.
7	Cr	4c	18	C	4c	3.20	.
7	Cr	4c	19	C	4c	4.00	.
7	Cr	4c	20	C	4c	4.42	.
8	Cr	4c	9	Cr	4c	6.37	.
8	Cr	4c	10	Cr	4c	2.40	.
8	Cr	4c	11	Cr	4c	1.50	.
8	Cr	4c	12	Cr	4c	3.48	.
8	Cr	4c	13	C	4c	2.05	.
8	Cr	4c	14	C	4c	2.87	.
8	Cr	4c	15	C	4c	4.61	.
8	Cr	4c	16	C	4c	5.60	.
8	Cr	4c	17	C	4c	2.90	.
8	Cr	4c	18	C	4c	2.93	.
8	Cr	4c	19	C	4c	4.94	.
8	Cr	4c	20	C	4c	4.34	.
9	Cr	4c	10	Cr	4c	4.36	.
9	Cr	4c	11	Cr	4c	5.96	.
9	Cr	4c	12	Cr	4c	3.79	.
9	Cr	4c	13	C	4c	4.61	.
9	Cr	4c	14	C	4c	5.60	.
9	Cr	4c	15	C	4c	2.05	.
9	Cr	4c	16	C	4c	2.87	.
9	Cr	4c	17	C	4c	4.34	.
9	Cr	4c	18	C	4c	4.94	.
9	Cr	4c	19	C	4c	2.93	.
9	Cr	4c	20	C	4c	2.90	.
10	Cr	4c	11	Cr	4c	2.01	.
10	Cr	4c	12	Cr	4c	2.96	.
10	Cr	4c	13	C	4c	4.42	.
10	Cr	4c	14	C	4c	4.00	.
10	Cr	4c	15	C	4c	3.07	.
10	Cr	4c	16	C	4c	3.20	.
10	Cr	4c	17	C	4c	1.06	.
10	Cr	4c	18	C	4c	3.15	.
10	Cr	4c	19	C	4c	4.27	.
10	Cr	4c	20	C	4c	6.23	.
11	Cr	4c	12	Cr	4c	3.23	.
11	Cr	4c	13	C	4c	2.90	.
11	Cr	4c	14	C	4c	2.93	.
11	Cr	4c	15	C	4c	4.34	.
11	Cr	4c	16	C	4c	4.94	.
11	Cr	4c	17	C	4c	2.05	.
11	Cr	4c	18	C	4c	2.87	.
11	Cr	4c	19	C	4c	5.60	.
11	Cr	4c	20	C	4c	4.61	.
12	Cr	4c	13	C	4c	4.99	.
12	Cr	4c	14	C	4c	2.31	.
12	Cr	4c	15	C	4c	1.81	.
12	Cr	4c	16	C	4c	4.54	.
12	Cr	4c	17	C	4c	2.89	.
12	Cr	4c	18	C	4c	1.72	.
12	Cr	4c	19	C	4c	5.28	.
12	Cr	4c	20	C	4c	5.22	.
13	C	4c	14	C	4c	3.41	.
13	C	4c	15	C	4c	6.36	.
13	C	4c	16	C	4c	4.06	.
13	C	4c	17	C	4c	4.86	.
13	C	4c	18	C	4c	3.99	.
13	C	4c	19	C	4c	2.92	.
13	C	4c	20	C	4c	3.24	.
14	C	4c	15	C	4c	4.06	.
14	C	4c	16	C	4c	6.43	.
14	C	4c	17	C	4c	3.99	.
14	C	4c	18	C	4c	1.75	.
14	C	4c	19	C	4c	5.45	.
14	C	4c	20	C	4c	2.92	.
15	C	4c	16	C	4c	3.41	.
15	C	4c	17	C	4c	3.24	.
15	C	4c	18	C	4c	2.92	.
15	C	4c	19	C	4c	3.99	.
15	C	4c	20	C	4c	4.86	.
16	C	4c	17	C	4c	2.92	.
16	C	4c	18	C	4c	5.45	.
16	C	4c	19	C	4c	1.75	.
16	C	4c	20	C	4c	3.99	.
17	C	4c	18	C	4c	3.41	.
17	C	4c	19	C	4c	4.06	.
17	C	4c	20	C	4c	6.36	.
18	C	4c	19	C	4c	6.43	.
18	C	4c	20	C	4c	4.06	.
19	C	4c	20	C	4c	3.41	.

J_ij: magnetic exchange parameter between site i and j (Individual J_ij values are temporarily not available while we perform maintenance.)

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)

Material:

Cr3C2

ID:

MMD-3696

Explore database:

Compounds with the same formula: Cr3C2 (2 entries found)

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

Space group:

Crystal system

orthorhombic

Space group number

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

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

5

Structure search

MP

Lattice parameters:

a (Å)

5.4956

b (Å)

2.7867

c (Å)

11.4801

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

175.815

Density (g/cm3)

6.801

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-174.0 meV/atom

Formation energy above hull

0 meV, (stable)

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:

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)

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

Site-resolved magnetic moments:

Pair-wise magnetic data:

Pair-resolved magnetic exchange parameters:

Individual exchange parameters:

Methods:

DFT calculations

LMTO-GF calculations

References:

References

Materials Project: mp-20937

Cr₃C₂

Compounds with the same formula: Cr₃C₂ (2 entries found)

Cr₃C₂

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Cr₃C₂

0.00 μ_B/cell

0.00 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.00 T (= 0.0 emu/cm³)