NovoMag Database

Material:

Cr₂B₃

ID:

MMD-3667

Explore database:

Compounds with the same formula: Cr₂B₃ (1 entry found)

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

Space group:

Crystal system	orthorhombic
Space group number	63
Hermann-Mauguin	Cmcm
Hall	-C 2c 2
Point group	mmm

Structure data:

Normalized formula	Cr₂B₃
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)	2.9355
b (Å)	18.1651
c (Å)	2.9505
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	157.334
Density (g/cm³)	5.759

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-440.1 meV/atom
Formation energy above hull	26.4 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Cr₂B₃	1 entry found
Compounds with the same elements: Cr-B	9 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	0.02 μ_B/cell
Averaged magnetic moment	0.00 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.00 T (= 0.0 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic easy axis
Magnetic hardness parameter, κ

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	0.500000	0.071951	0.750000	-0.00	.	.
2	Cr	4c	0.000000	0.428049	0.250000	-0.00	.	.
3	Cr	4c	0.000000	0.297042	0.750000	0.01	.	.
4	Cr	4c	0.500000	0.202958	0.250000	0.01	.	.
5	Cr	4c	0.000000	0.571951	0.750000	-0.00	.	.
6	Cr	4c	0.500000	0.928049	0.250000	-0.00	.	.
7	Cr	4c	0.500000	0.797042	0.750000	0.01	.	.
8	Cr	4c	0.000000	0.702958	0.250000	0.01	.	.
9	B	4c	0.500000	0.476408	0.750000	0.00	.	.
10	B	4c	0.000000	0.023592	0.250000	-0.00	.	.
11	B	4c	0.500000	0.381135	0.750000	-0.00	.	.
12	B	4c	0.000000	0.118865	0.250000	-0.00	.	.
13	B	4c	0.000000	0.172530	0.750000	-0.00	.	.
14	B	4c	0.500000	0.327470	0.250000	-0.00	.	.
15	B	4c	0.000000	0.976408	0.750000	-0.00	.	.
16	B	4c	0.500000	0.523592	0.250000	0.00	.	.
17	B	4c	0.000000	0.881135	0.750000	-0.00	.	.
18	B	4c	0.500000	0.618865	0.250000	-0.00	.	.
19	B	4c	0.500000	0.672530	0.750000	-0.00	.	.
20	B	4c	0.000000	0.827470	0.250000	-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	6.80	.
1	Cr	4c	3	Cr	4c	4.34	.
1	Cr	4c	4	Cr	4c	2.80	.
1	Cr	4c	5	Cr	4c	9.20	.
1	Cr	4c	6	Cr	4c	3.00	.
1	Cr	4c	7	Cr	4c	4.99	.
1	Cr	4c	8	Cr	4c	7.02	.
1	Cr	4c	9	B	4c	7.35	.
1	Cr	4c	10	B	4c	2.26	.
1	Cr	4c	11	B	4c	5.62	.
1	Cr	4c	12	B	4c	2.25	.
1	Cr	4c	13	B	4c	2.34	.
1	Cr	4c	14	B	4c	4.87	.
1	Cr	4c	15	B	4c	2.27	.
1	Cr	4c	16	B	4c	8.34	.
1	Cr	4c	17	B	4c	3.76	.
1	Cr	4c	18	B	4c	8.36	.
1	Cr	4c	19	B	4c	7.26	.
1	Cr	4c	20	B	4c	4.90	.
2	Cr	4c	3	Cr	4c	2.80	.
2	Cr	4c	4	Cr	4c	4.34	.
2	Cr	4c	5	Cr	4c	3.00	.
2	Cr	4c	6	Cr	4c	9.20	.
2	Cr	4c	7	Cr	4c	7.02	.
2	Cr	4c	8	Cr	4c	4.99	.
2	Cr	4c	9	B	4c	2.26	.
2	Cr	4c	10	B	4c	7.35	.
2	Cr	4c	11	B	4c	2.25	.
2	Cr	4c	12	B	4c	5.62	.
2	Cr	4c	13	B	4c	4.87	.
2	Cr	4c	14	B	4c	2.34	.
2	Cr	4c	15	B	4c	8.34	.
2	Cr	4c	16	B	4c	2.27	.
2	Cr	4c	17	B	4c	8.36	.
2	Cr	4c	18	B	4c	3.76	.
2	Cr	4c	19	B	4c	4.90	.
2	Cr	4c	20	B	4c	7.26	.
3	Cr	4c	4	Cr	4c	2.69	.
3	Cr	4c	5	Cr	4c	4.99	.
3	Cr	4c	6	Cr	4c	7.02	.
3	Cr	4c	7	Cr	4c	9.20	.
3	Cr	4c	8	Cr	4c	7.52	.
3	Cr	4c	9	B	4c	3.57	.
3	Cr	4c	10	B	4c	5.18	.
3	Cr	4c	11	B	4c	2.12	.
3	Cr	4c	12	B	4c	3.56	.
3	Cr	4c	13	B	4c	2.26	.
3	Cr	4c	14	B	4c	2.15	.
3	Cr	4c	15	B	4c	5.82	.
3	Cr	4c	16	B	4c	4.61	.
3	Cr	4c	17	B	4c	7.56	.
3	Cr	4c	18	B	4c	6.21	.
3	Cr	4c	19	B	4c	6.98	.
3	Cr	4c	20	B	4c	8.66	.
4	Cr	4c	5	Cr	4c	7.02	.
4	Cr	4c	6	Cr	4c	4.99	.
4	Cr	4c	7	Cr	4c	7.52	.
4	Cr	4c	8	Cr	4c	9.20	.
4	Cr	4c	9	B	4c	5.18	.
4	Cr	4c	10	B	4c	3.57	.
4	Cr	4c	11	B	4c	3.56	.
4	Cr	4c	12	B	4c	2.12	.
4	Cr	4c	13	B	4c	2.15	.
4	Cr	4c	14	B	4c	2.26	.
4	Cr	4c	15	B	4c	4.61	.
4	Cr	4c	16	B	4c	5.82	.
4	Cr	4c	17	B	4c	6.21	.
4	Cr	4c	18	B	4c	7.56	.
4	Cr	4c	19	B	4c	8.66	.
4	Cr	4c	20	B	4c	6.98	.
5	Cr	4c	6	Cr	4c	6.80	.
5	Cr	4c	7	Cr	4c	4.34	.
5	Cr	4c	8	Cr	4c	2.80	.
5	Cr	4c	9	B	4c	2.27	.
5	Cr	4c	10	B	4c	8.34	.
5	Cr	4c	11	B	4c	3.76	.
5	Cr	4c	12	B	4c	8.36	.
5	Cr	4c	13	B	4c	7.26	.
5	Cr	4c	14	B	4c	4.90	.
5	Cr	4c	15	B	4c	7.35	.
5	Cr	4c	16	B	4c	2.26	.
5	Cr	4c	17	B	4c	5.62	.
5	Cr	4c	18	B	4c	2.25	.
5	Cr	4c	19	B	4c	2.34	.
5	Cr	4c	20	B	4c	4.87	.
6	Cr	4c	7	Cr	4c	2.80	.
6	Cr	4c	8	Cr	4c	4.34	.
6	Cr	4c	9	B	4c	8.34	.
6	Cr	4c	10	B	4c	2.27	.
6	Cr	4c	11	B	4c	8.36	.
6	Cr	4c	12	B	4c	3.76	.
6	Cr	4c	13	B	4c	4.90	.
6	Cr	4c	14	B	4c	7.26	.
6	Cr	4c	15	B	4c	2.26	.
6	Cr	4c	16	B	4c	7.35	.
6	Cr	4c	17	B	4c	2.25	.
6	Cr	4c	18	B	4c	5.62	.
6	Cr	4c	19	B	4c	4.87	.
6	Cr	4c	20	B	4c	2.34	.
7	Cr	4c	8	Cr	4c	2.69	.
7	Cr	4c	9	B	4c	5.82	.
7	Cr	4c	10	B	4c	4.61	.
7	Cr	4c	11	B	4c	7.56	.
7	Cr	4c	12	B	4c	6.21	.
7	Cr	4c	13	B	4c	6.98	.
7	Cr	4c	14	B	4c	8.66	.
7	Cr	4c	15	B	4c	3.57	.
7	Cr	4c	16	B	4c	5.18	.
7	Cr	4c	17	B	4c	2.12	.
7	Cr	4c	18	B	4c	3.56	.
7	Cr	4c	19	B	4c	2.26	.
7	Cr	4c	20	B	4c	2.15	.
8	Cr	4c	9	B	4c	4.61	.
8	Cr	4c	10	B	4c	5.82	.
8	Cr	4c	11	B	4c	6.21	.
8	Cr	4c	12	B	4c	7.56	.
8	Cr	4c	13	B	4c	8.66	.
8	Cr	4c	14	B	4c	6.98	.
8	Cr	4c	15	B	4c	5.18	.
8	Cr	4c	16	B	4c	3.57	.
8	Cr	4c	17	B	4c	3.56	.
8	Cr	4c	18	B	4c	2.12	.
8	Cr	4c	19	B	4c	2.15	.
8	Cr	4c	20	B	4c	2.26	.
9	B	4c	10	B	4c	8.48	.
9	B	4c	11	B	4c	1.73	.
9	B	4c	12	B	4c	6.82	.
9	B	4c	13	B	4c	5.71	.
9	B	4c	14	B	4c	3.08	.
9	B	4c	15	B	4c	9.20	.
9	B	4c	16	B	4c	1.71	.
9	B	4c	17	B	4c	7.50	.
9	B	4c	18	B	4c	2.98	.
9	B	4c	19	B	4c	3.56	.
9	B	4c	20	B	4c	6.71	.
10	B	4c	11	B	4c	6.82	.
10	B	4c	12	B	4c	1.73	.
10	B	4c	13	B	4c	3.08	.
10	B	4c	14	B	4c	5.71	.
10	B	4c	15	B	4c	1.71	.
10	B	4c	16	B	4c	9.20	.
10	B	4c	17	B	4c	2.98	.
10	B	4c	18	B	4c	7.50	.
10	B	4c	19	B	4c	6.71	.
10	B	4c	20	B	4c	3.56	.
11	B	4c	12	B	4c	5.20	.
11	B	4c	13	B	4c	4.06	.
11	B	4c	14	B	4c	1.77	.
11	B	4c	15	B	4c	7.50	.
11	B	4c	16	B	4c	2.98	.
11	B	4c	17	B	4c	9.20	.
11	B	4c	18	B	4c	4.56	.
11	B	4c	19	B	4c	5.29	.
11	B	4c	20	B	4c	8.37	.
12	B	4c	13	B	4c	1.77	.
12	B	4c	14	B	4c	4.06	.
12	B	4c	15	B	4c	2.98	.
12	B	4c	16	B	4c	7.50	.
12	B	4c	17	B	4c	4.56	.
12	B	4c	18	B	4c	9.20	.
12	B	4c	19	B	4c	8.37	.
12	B	4c	20	B	4c	5.29	.
13	B	4c	14	B	4c	3.50	.
13	B	4c	15	B	4c	3.56	.
13	B	4c	16	B	4c	6.71	.
13	B	4c	17	B	4c	5.29	.
13	B	4c	18	B	4c	8.37	.
13	B	4c	19	B	4c	9.20	.
13	B	4c	20	B	4c	6.44	.
14	B	4c	15	B	4c	6.71	.
14	B	4c	16	B	4c	3.56	.
14	B	4c	17	B	4c	8.37	.
14	B	4c	18	B	4c	5.29	.
14	B	4c	19	B	4c	6.44	.
14	B	4c	20	B	4c	9.20	.
15	B	4c	16	B	4c	8.48	.
15	B	4c	17	B	4c	1.73	.
15	B	4c	18	B	4c	6.82	.
15	B	4c	19	B	4c	5.71	.
15	B	4c	20	B	4c	3.08	.
16	B	4c	17	B	4c	6.82	.
16	B	4c	18	B	4c	1.73	.
16	B	4c	19	B	4c	3.08	.
16	B	4c	20	B	4c	5.71	.
17	B	4c	18	B	4c	5.20	.
17	B	4c	19	B	4c	4.06	.
17	B	4c	20	B	4c	1.77	.
18	B	4c	19	B	4c	1.77	.
18	B	4c	20	B	4c	4.06	.
19	B	4c	20	B	4c	3.50	.

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:

Cr2B3

ID:

MMD-3667

Explore database:

Compounds with the same formula: Cr2B3 (1 entry found)

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

Space group:

Crystal system

orthorhombic

Space group number

63

Hermann-Mauguin

Cmcm

Hall

-C 2c 2

Point group

mmm

Structure data:

Normalized formula

Cr2B3

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)

2.9355

b (Å)

18.1651

c (Å)

2.9505

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

157.334

Density (g/cm3)

5.759

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-440.1 meV/atom

Formation energy above hull

26.4 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Cr2B3

1 entry found

Compounds with the same elements: Cr-B

9 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.02 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)

Curie temperature, TC

Magnetic easy axis

Magnetic hardness parameter, κ

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

Cr₂B₃

Compounds with the same formula: Cr₂B₃ (1 entry found)

Cr₂B₃

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Cr₂B₃

0.02 μ_B/cell

0.00 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.00 T (= 0.0 emu/cm³)

Curie temperature, T_C