NovoMag Database

Material:

FeB

ID:

MMD-1040

Explore database:

Compounds with the same formula: FeB (3 entries found)

Compounds with the same elements: Fe-B (14 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	FeB
The number of formula units per unit cell	4
The total number of atoms per unit cell	8
The number of inequivalent sites per unit cell	2
Structure search	MP

Lattice parameters:

a (Å)	2.8919
b (Å)	7.5072
c (Å)	2.9581
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	64.220
Density (g/cm³)	6.894

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-378.2 meV/atom
Formation energy above hull	6.3 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: FeB	3 entries found
Compounds with the same elements: Fe-B	14 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	5.31 μ_B/cell
Averaged magnetic moment	0.66 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.96 T (= 763.9 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	1.55 MJ/m³ (= 0.62 meV/cell)
Magnetic anisotropy constant, K^b-c	0.31 MJ/m³ (= 0.12 meV/cell)
Magnetic anisotropy constant, K^b-a	-1.24 MJ/m³ (= -0.50 meV/cell)
Magnetic easy axis	c
Magnetic hardness parameter, κ	1.45

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	Fe	4c	0.500000	0.641514	0.750000	1.35	.	.
2	Fe	4c	0.000000	0.858486	0.250000	1.35	.	.
3	Fe	4c	0.000000	0.141514	0.750000	1.35	.	.
4	Fe	4c	0.500000	0.358486	0.250000	1.35	.	.
5	B	4c	0.500000	0.930205	0.750000	-0.04	.	.
6	B	4c	0.000000	0.569795	0.250000	-0.04	.	.
7	B	4c	0.000000	0.430205	0.750000	-0.04	.	.
8	B	4c	0.500000	0.069795	0.250000	-0.04	.	.

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	Fe	4c	2	Fe	4c	2.63	.
1	Fe	4c	3	Fe	4c	4.02	.
1	Fe	4c	4	Fe	4c	2.59	.
1	Fe	4c	5	B	4c	2.17	.
1	Fe	4c	6	B	4c	2.14	.
1	Fe	4c	7	B	4c	2.15	.
1	Fe	4c	8	B	4c	3.54	.
2	Fe	4c	3	Fe	4c	2.59	.
2	Fe	4c	4	Fe	4c	4.02	.
2	Fe	4c	5	B	4c	2.14	.
2	Fe	4c	6	B	4c	2.17	.
2	Fe	4c	7	B	4c	3.54	.
2	Fe	4c	8	B	4c	2.15	.
3	Fe	4c	4	Fe	4c	2.63	.
3	Fe	4c	5	B	4c	2.15	.
3	Fe	4c	6	B	4c	3.54	.
3	Fe	4c	7	B	4c	2.17	.
3	Fe	4c	8	B	4c	2.14	.
4	Fe	4c	5	B	4c	3.54	.
4	Fe	4c	6	B	4c	2.15	.
4	Fe	4c	7	B	4c	2.14	.
4	Fe	4c	8	B	4c	2.17	.
5	B	4c	6	B	4c	3.41	.
5	B	4c	7	B	4c	4.02	.
5	B	4c	8	B	4c	1.81	.
6	B	4c	7	B	4c	1.81	.
6	B	4c	8	B	4c	4.02	.
7	B	4c	8	B	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:

Individual exchange parameters:

Methods:

DFT calculations

exchange-correlation energy functional: GGA-PBE
pseudopotential type: PAW
cutoff energy: 65.0 Ry
k-point grid: (kx, ky, kz) = (22, 8, 22) for magnetic anisotropy calculations
package: QE (v6.3)

Material:

FeB

ID:

MMD-1040

Explore database:

Compounds with the same formula: FeB (3 entries found)

Compounds with the same elements: Fe-B (14 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

FeB

The number of formula units per unit cell

4

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

2

Structure search

MP

Lattice parameters:

a (Å)

2.8919

b (Å)

7.5072

c (Å)

2.9581

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

64.220

Density (g/cm3)

6.894

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-378.2 meV/atom

Formation energy above hull

6.3 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: FeB

3 entries found

Compounds with the same elements: Fe-B

14 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

5.31 μB/cell

Averaged magnetic moment

0.66 μB/atom

Magnetic polarization, Js = μ0Ms

0.96 T (= 763.9 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

1.55 MJ/m3 (= 0.62 meV/cell)

Magnetic anisotropy constant, Kb-c

0.31 MJ/m3 (= 0.12 meV/cell)

Magnetic anisotropy constant, Kb-a

-1.24 MJ/m3 (= -0.50 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

1.45

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

Site-resolved magnetic moments:

Volume (Å³)

Density (g/cm³)

5.31 μ_B/cell

0.66 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.96 T (= 763.9 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

1.55 MJ/m³ (= 0.62 meV/cell)

Magnetic anisotropy constant, K^b-c

0.31 MJ/m³ (= 0.12 meV/cell)

Magnetic anisotropy constant, K^b-a

-1.24 MJ/m³ (= -0.50 meV/cell)