NovoMag Database

Material:

MnB

ID:

MMD-1015

Explore database:

Compounds with the same formula: MnB (2 entries found)

Compounds with the same elements: Mn-B (9 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	MnB
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)	5.4620
b (Å)	2.9834
c (Å)	4.1235
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	67.194
Density (g/cm³)	6.499

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-490.0 meV/atom
Formation energy above hull	0 meV, (stable)

Phase diagram:

Related structures:

Compounds with the same formula: MnB	2 entries found
Compounds with the same elements: Mn-B	9 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	7.41 μ_B/cell
Averaged magnetic moment	0.93 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.29 T (= 1026.5 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	-0.40 MJ/m³ (= -0.17 meV/cell)
Magnetic anisotropy constant, K^b-c	0.44 MJ/m³ (= 0.18 meV/cell)
Magnetic anisotropy constant, K^b-a	0.84 MJ/m³ (= 0.35 meV/cell)
Magnetic easy axis	a
Magnetic hardness parameter, κ	0.55

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	Mn	4c	0.250000	0.377001	0.674749	1.82	.	.
2	Mn	4c	0.750000	0.622999	0.325251	1.82	.	.
3	Mn	4c	0.750000	0.877001	0.825251	1.82	.	.
4	Mn	4c	0.250000	0.122999	0.174749	1.82	.	.
5	B	4c	0.250000	0.885147	0.533297	-0.06	.	.
6	B	4c	0.750000	0.114853	0.466703	-0.06	.	.
7	B	4c	0.750000	0.385147	0.966703	-0.06	.	.
8	B	4c	0.250000	0.614853	0.033297	-0.06	.	.

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	Mn	4c	2	Mn	4c	3.17	.
1	Mn	4c	3	Mn	4c	3.17	.
1	Mn	4c	4	Mn	4c	2.20	.
1	Mn	4c	5	B	4c	1.58	.
1	Mn	4c	6	B	4c	2.97	.
1	Mn	4c	7	B	4c	2.98	.
1	Mn	4c	8	B	4c	1.64	.
2	Mn	4c	3	Mn	4c	2.20	.
2	Mn	4c	4	Mn	4c	3.17	.
2	Mn	4c	5	B	4c	2.97	.
2	Mn	4c	6	B	4c	1.58	.
2	Mn	4c	7	B	4c	1.64	.
2	Mn	4c	8	B	4c	2.98	.
3	Mn	4c	4	Mn	4c	3.17	.
3	Mn	4c	5	B	4c	2.98	.
3	Mn	4c	6	B	4c	1.64	.
3	Mn	4c	7	B	4c	1.58	.
3	Mn	4c	8	B	4c	2.97	.
4	Mn	4c	5	B	4c	1.64	.
4	Mn	4c	6	B	4c	2.98	.
4	Mn	4c	7	B	4c	2.97	.
4	Mn	4c	8	B	4c	1.58	.
5	B	4c	6	B	4c	2.83	.
5	B	4c	7	B	4c	3.59	.
5	B	4c	8	B	4c	2.21	.
6	B	4c	7	B	4c	2.21	.
6	B	4c	8	B	4c	3.59	.
7	B	4c	8	B	4c	2.83	.

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:

MnB

ID:

MMD-1015

Explore database:

Compounds with the same formula: MnB (2 entries found)

Compounds with the same elements: Mn-B (9 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

MnB

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)

5.4620

b (Å)

2.9834

c (Å)

4.1235

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

67.194

Density (g/cm3)

6.499

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-490.0 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Related structures:

Compounds with the same formula: MnB

2 entries found

Compounds with the same elements: Mn-B

9 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

7.41 μB/cell

Averaged magnetic moment

0.93 μB/atom

Magnetic polarization, Js = μ0Ms

1.29 T (= 1026.5 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

-0.40 MJ/m3 (= -0.17 meV/cell)

Magnetic anisotropy constant, Kb-c

0.44 MJ/m3 (= 0.18 meV/cell)

Magnetic anisotropy constant, Kb-a

0.84 MJ/m3 (= 0.35 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.55

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

Site-resolved magnetic moments:

Volume (Å³)

Density (g/cm³)

7.41 μ_B/cell

0.93 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.29 T (= 1026.5 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

-0.40 MJ/m³ (= -0.17 meV/cell)

Magnetic anisotropy constant, K^b-c

0.44 MJ/m³ (= 0.18 meV/cell)

Magnetic anisotropy constant, K^b-a

0.84 MJ/m³ (= 0.35 meV/cell)