Material:

Cr2B

ID:

MMD-3685

Explore database:

Compounds with the same formula: Cr2B (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

tetragonal

Space group number

140

Hermann-Mauguin

I4/mcm

Hall

-I 4 2c

Point group

4/mmm

Structure data:

Normalized formula

Cr2B

The number of formula units per unit cell

4

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

2

Structure search

MP

Lattice parameters:

a (Å)

5.1392

b (Å)

5.1392

c (Å)

4.2823

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

113.101

Density (g/cm3)

6.742

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-386.8 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Cr2B

1 entry found

Compounds with the same elements: Cr-B

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 8h 0.166124 0.333876 0.000000 -0.00 . .
2 Cr 8h 0.333876 0.833876 0.000000 -0.00 . .
3 Cr 8h 0.333876 0.166124 0.500000 0.00 . .
4 Cr 8h 0.166124 0.666124 0.500000 0.00 . .
5 Cr 8h 0.666124 0.833876 0.500000 0.00 . .
6 Cr 8h 0.833876 0.333876 0.500000 0.00 . .
7 Cr 8h 0.833876 0.666124 0.000000 -0.00 . .
8 Cr 8h 0.666124 0.166124 0.000000 -0.00 . .
9 B 4a 0.000000 0.000000 0.750000 0.00 . .
10 B 4a 0.000000 0.000000 0.250000 0.00 . .
11 B 4a 0.500000 0.500000 0.250000 0.00 . .
12 B 4a 0.500000 0.500000 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 8h 2 Cr 8h 2.71 .
1 Cr 8h 3 Cr 8h 2.46 .
1 Cr 8h 4 Cr 8h 2.74 .
1 Cr 8h 5 Cr 8h 4.22 .
1 Cr 8h 6 Cr 8h 2.74 .
1 Cr 8h 7 Cr 8h 2.41 .
1 Cr 8h 8 Cr 8h 2.71 .
1 Cr 8h 9 B 4a 2.20 .
1 Cr 8h 10 B 4a 2.20 .
1 Cr 8h 11 B 4a 2.20 .
1 Cr 8h 12 B 4a 2.20 .
2 Cr 8h 3 Cr 8h 2.74 .
2 Cr 8h 4 Cr 8h 2.46 .
2 Cr 8h 5 Cr 8h 2.74 .
2 Cr 8h 6 Cr 8h 4.22 .
2 Cr 8h 7 Cr 8h 2.71 .
2 Cr 8h 8 Cr 8h 2.41 .
2 Cr 8h 9 B 4a 2.20 .
2 Cr 8h 10 B 4a 2.20 .
2 Cr 8h 11 B 4a 2.20 .
2 Cr 8h 12 B 4a 2.20 .
3 Cr 8h 4 Cr 8h 2.71 .
3 Cr 8h 5 Cr 8h 2.41 .
3 Cr 8h 6 Cr 8h 2.71 .
3 Cr 8h 7 Cr 8h 4.22 .
3 Cr 8h 8 Cr 8h 2.74 .
3 Cr 8h 9 B 4a 2.20 .
3 Cr 8h 10 B 4a 2.20 .
3 Cr 8h 11 B 4a 2.20 .
3 Cr 8h 12 B 4a 2.20 .
4 Cr 8h 5 Cr 8h 2.71 .
4 Cr 8h 6 Cr 8h 2.41 .
4 Cr 8h 7 Cr 8h 2.74 .
4 Cr 8h 8 Cr 8h 4.22 .
4 Cr 8h 9 B 4a 2.20 .
4 Cr 8h 10 B 4a 2.20 .
4 Cr 8h 11 B 4a 2.20 .
4 Cr 8h 12 B 4a 2.20 .
5 Cr 8h 6 Cr 8h 2.71 .
5 Cr 8h 7 Cr 8h 2.46 .
5 Cr 8h 8 Cr 8h 2.74 .
5 Cr 8h 9 B 4a 2.20 .
5 Cr 8h 10 B 4a 2.20 .
5 Cr 8h 11 B 4a 2.20 .
5 Cr 8h 12 B 4a 2.20 .
6 Cr 8h 7 Cr 8h 2.74 .
6 Cr 8h 8 Cr 8h 2.46 .
6 Cr 8h 9 B 4a 2.20 .
6 Cr 8h 10 B 4a 2.20 .
6 Cr 8h 11 B 4a 2.20 .
6 Cr 8h 12 B 4a 2.20 .
7 Cr 8h 8 Cr 8h 2.71 .
7 Cr 8h 9 B 4a 2.20 .
7 Cr 8h 10 B 4a 2.20 .
7 Cr 8h 11 B 4a 2.20 .
7 Cr 8h 12 B 4a 2.20 .
8 Cr 8h 9 B 4a 2.20 .
8 Cr 8h 10 B 4a 2.20 .
8 Cr 8h 11 B 4a 2.20 .
8 Cr 8h 12 B 4a 2.20 .
9 B 4a 10 B 4a 2.14 .
9 B 4a 11 B 4a 4.22 .
9 B 4a 12 B 4a 3.63 .
10 B 4a 11 B 4a 3.63 .
10 B 4a 12 B 4a 4.22 .
11 B 4a 12 B 4a 2.14 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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-15809
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: