Material:

Cr3B4

ID:

MMD-3737

Explore database:

Compounds with the same formula: Cr3B4 (1 entry found)
Compounds with the same elements: Cr-B (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

71

Hermann-Mauguin

Immm

Hall

-I 2 2

Point group

mmm

Structure data:

Normalized formula

Cr3B4

The number of formula units per unit cell

2

The total number of atoms per unit cell

14

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

2.9186

b (Å)

2.9428

c (Å)

13.0438

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

112.033

Density (g/cm3)

5.906

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-471.1 meV/atom

Formation energy above hull

17.0 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Cr3B4

1 entry found

Compounds with the same elements: Cr-B

9 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.01 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

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 (μB) Esoc100 (meV) Esoc001 (meV)
1 Cr 4j 0.000000 0.500000 0.685991 0.00 . .
2 Cr 4j 0.500000 0.000000 0.814009 0.00 . .
3 Cr 4j 0.500000 0.500000 0.000000 0.00 . .
4 Cr 4j 0.500000 0.000000 0.185991 0.00 . .
5 Cr 2c 0.000000 0.500000 0.314009 0.00 . .
6 Cr 2c 0.000000 0.000000 0.500000 0.00 . .
7 B 4i 0.000000 0.000000 0.933622 -0.00 . .
8 B 4i 0.500000 0.500000 0.566378 -0.00 . .
9 B 4i 0.000000 0.500000 0.860179 -0.00 . .
10 B 4i 0.500000 0.000000 0.639821 -0.00 . .
11 B 4j 0.500000 0.500000 0.433622 -0.00 . .
12 B 4j 0.000000 0.000000 0.066378 -0.00 . .
13 B 4j 0.500000 0.000000 0.360179 -0.00 . .
14 B 4j 0.000000 0.500000 0.139821 -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 4j 2 Cr 4j 2.66 .
1 Cr 4j 3 Cr 4j 4.35 .
1 Cr 4j 4 Cr 4j 6.84 .
1 Cr 4j 5 Cr 2c 4.85 .
1 Cr 4j 6 Cr 2c 2.84 .
1 Cr 4j 7 B 4i 3.55 .
1 Cr 4j 8 B 4i 2.14 .
1 Cr 4j 9 B 4i 2.27 .
1 Cr 4j 10 B 4i 2.16 .
1 Cr 4j 11 B 4j 3.60 .
1 Cr 4j 12 B 4j 5.18 .
1 Cr 4j 13 B 4j 4.73 .
1 Cr 4j 14 B 4j 5.92 .
2 Cr 4j 3 Cr 4j 2.84 .
2 Cr 4j 4 Cr 4j 4.85 .
2 Cr 4j 5 Cr 2c 6.84 .
2 Cr 4j 6 Cr 2c 4.35 .
2 Cr 4j 7 B 4i 2.14 .
2 Cr 4j 8 B 4i 3.55 .
2 Cr 4j 9 B 4i 2.16 .
2 Cr 4j 10 B 4i 2.27 .
2 Cr 4j 11 B 4j 5.18 .
2 Cr 4j 12 B 4j 3.60 .
2 Cr 4j 13 B 4j 5.92 .
2 Cr 4j 14 B 4j 4.73 .
3 Cr 4j 4 Cr 4j 2.84 .
3 Cr 4j 5 Cr 2c 4.35 .
3 Cr 4j 6 Cr 2c 6.84 .
3 Cr 4j 7 B 4i 2.25 .
3 Cr 4j 8 B 4i 5.66 .
3 Cr 4j 9 B 4i 2.34 .
3 Cr 4j 10 B 4i 4.92 .
3 Cr 4j 11 B 4j 5.66 .
3 Cr 4j 12 B 4j 2.25 .
3 Cr 4j 13 B 4j 4.92 .
3 Cr 4j 14 B 4j 2.34 .
4 Cr 4j 5 Cr 2c 2.66 .
4 Cr 4j 6 Cr 2c 4.35 .
4 Cr 4j 7 B 4i 3.60 .
4 Cr 4j 8 B 4i 5.18 .
4 Cr 4j 9 B 4i 4.73 .
4 Cr 4j 10 B 4i 5.92 .
4 Cr 4j 11 B 4j 3.55 .
4 Cr 4j 12 B 4j 2.14 .
4 Cr 4j 13 B 4j 2.27 .
4 Cr 4j 14 B 4j 2.16 .
5 Cr 2c 6 Cr 2c 2.84 .
5 Cr 2c 7 B 4i 5.18 .
5 Cr 2c 8 B 4i 3.60 .
5 Cr 2c 9 B 4i 5.92 .
5 Cr 2c 10 B 4i 4.73 .
5 Cr 2c 11 B 4j 2.14 .
5 Cr 2c 12 B 4j 3.55 .
5 Cr 2c 13 B 4j 2.16 .
5 Cr 2c 14 B 4j 2.27 .
6 Cr 2c 7 B 4i 5.66 .
6 Cr 2c 8 B 4i 2.25 .
6 Cr 2c 9 B 4i 4.92 .
6 Cr 2c 10 B 4i 2.34 .
6 Cr 2c 11 B 4j 2.25 .
6 Cr 2c 12 B 4j 5.66 .
6 Cr 2c 13 B 4j 2.34 .
6 Cr 2c 14 B 4j 4.92 .
7 B 4i 8 B 4i 5.22 .
7 B 4i 9 B 4i 1.76 .
7 B 4i 10 B 4i 4.10 .
7 B 4i 11 B 4j 6.84 .
7 B 4i 12 B 4j 1.73 .
7 B 4i 13 B 4j 5.75 .
7 B 4i 14 B 4j 3.07 .
8 B 4i 9 B 4i 4.10 .
8 B 4i 10 B 4i 1.76 .
8 B 4i 11 B 4j 1.73 .
8 B 4i 12 B 4j 6.84 .
8 B 4i 13 B 4j 3.07 .
8 B 4i 14 B 4j 5.75 .
9 B 4i 10 B 4i 3.54 .
9 B 4i 11 B 4j 5.75 .
9 B 4i 12 B 4j 3.07 .
9 B 4i 13 B 4j 6.84 .
9 B 4i 14 B 4j 3.65 .
10 B 4i 11 B 4j 3.07 .
10 B 4i 12 B 4j 5.75 .
10 B 4i 13 B 4j 3.65 .
10 B 4i 14 B 4j 6.84 .
11 B 4j 12 B 4j 5.22 .
11 B 4j 13 B 4j 1.76 .
11 B 4j 14 B 4j 4.10 .
12 B 4j 13 B 4j 4.10 .
12 B 4j 14 B 4j 1.76 .
13 B 4j 14 B 4j 3.54 .
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-889
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