NovoMag Database

Material:

FeB

ID:

MMD-1186

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	62
Hermann-Mauguin	Pnma
Hall	-P 2ac 2n
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)	5.4013
b (Å)	2.9517
c (Å)	3.9985
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	63.748
Density (g/cm³)	6.945

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-375.7 meV/atom
Formation energy above hull	8.8 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	4.65 μ_B/cell
Averaged magnetic moment	0.58 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.85 T (= 676.4 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	-0.06 MJ/m³ (= -0.03 meV/cell)
Magnetic anisotropy constant, K^b-c	0.32 MJ/m³ (= 0.13 meV/cell)
Magnetic anisotropy constant, K^b-a	0.38 MJ/m³ (= 0.15 meV/cell)
Magnetic easy axis	a
Magnetic hardness parameter, κ	0.33

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	0.250000	0.378872	0.678152	1.20	.	.
2	Fe	4c	0.250000	0.121128	0.178152	1.20	.	.
3	Fe	4c	0.750000	0.621128	0.321848	1.20	.	.
4	Fe	4c	0.750000	0.878872	0.821848	1.20	.	.
5	B	4c	0.250000	0.881075	0.534290	-0.04	.	.
6	B	4c	0.250000	0.618925	0.034290	-0.04	.	.
7	B	4c	0.750000	0.381075	0.965710	-0.04	.	.
8	B	4c	0.750000	0.118925	0.465710	-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	2.14	.
1	Fe	4c	3	Fe	4c	3.14	.
1	Fe	4c	4	Fe	4c	3.13	.
1	Fe	4c	5	B	4c	1.58	.
1	Fe	4c	6	B	4c	1.59	.
1	Fe	4c	7	B	4c	2.94	.
1	Fe	4c	8	B	4c	2.93	.
2	Fe	4c	3	Fe	4c	3.13	.
2	Fe	4c	4	Fe	4c	3.14	.
2	Fe	4c	5	B	4c	1.59	.
2	Fe	4c	6	B	4c	1.58	.
2	Fe	4c	7	B	4c	2.93	.
2	Fe	4c	8	B	4c	2.94	.
3	Fe	4c	4	Fe	4c	2.14	.
3	Fe	4c	5	B	4c	2.93	.
3	Fe	4c	6	B	4c	2.94	.
3	Fe	4c	7	B	4c	1.59	.
3	Fe	4c	8	B	4c	1.58	.
4	Fe	4c	5	B	4c	2.94	.
4	Fe	4c	6	B	4c	2.93	.
4	Fe	4c	7	B	4c	1.58	.
4	Fe	4c	8	B	4c	1.59	.
5	B	4c	6	B	4c	2.14	.
5	B	4c	7	B	4c	3.53	.
5	B	4c	8	B	4c	2.80	.
6	B	4c	7	B	4c	2.80	.
6	B	4c	8	B	4c	3.53	.
7	B	4c	8	B	4c	2.14	.

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, 16, 12) for magnetic anisotropy calculations
package: QE (v6.3)

Material:

FeB

ID:

MMD-1186

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

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

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)

5.4013

b (Å)

2.9517

c (Å)

3.9985

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

63.748

Density (g/cm3)

6.945

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-375.7 meV/atom

Formation energy above hull

8.8 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

4.65 μB/cell

Averaged magnetic moment

0.58 μB/atom

Magnetic polarization, Js = μ0Ms

0.85 T (= 676.4 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

-0.06 MJ/m3 (= -0.03 meV/cell)

Magnetic anisotropy constant, Kb-c

0.32 MJ/m3 (= 0.13 meV/cell)

Magnetic anisotropy constant, Kb-a

0.38 MJ/m3 (= 0.15 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.33

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

Site-resolved magnetic moments:

Volume (Å³)

Density (g/cm³)

4.65 μ_B/cell

0.58 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.85 T (= 676.4 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

-0.06 MJ/m³ (= -0.03 meV/cell)

Magnetic anisotropy constant, K^b-c

0.32 MJ/m³ (= 0.13 meV/cell)

Magnetic anisotropy constant, K^b-a

0.38 MJ/m³ (= 0.15 meV/cell)