NovoMag Database

Material:

MnB

ID:

MMD-1001

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	tetragonal
Space group number	138
Hermann-Mauguin	P4_2/ncm
Hall	P 4n 2ab -1n
Point group	4/mmm

Structure data:

Normalized formula	MnB
The number of formula units per unit cell	8
The total number of atoms per unit cell	16
The number of inequivalent sites per unit cell	2
Structure search	MP

Lattice parameters:

a (Å)	6.7701
b (Å)	6.7701
c (Å)	3.9608
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	181.540
Density (g/cm³)	4.811

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-0.2 meV/atom
Formation energy above hull	489.7 meV/atom

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	8.42 μ_B/cell
Averaged magnetic moment	0.53 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.54 T (= 429.7 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	-1.70 MJ/m³ (= -1.92 meV/cell)
Magnetic easy axis	ab plane
Magnetic hardness parameter, κ	2.73

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	8i	0.626281	0.873719	0.121255	1.01	.	.
2	Mn	8i	0.873719	0.626281	0.378745	1.01	.	.
3	Mn	8i	0.626281	0.126281	0.621255	1.01	.	.
4	Mn	8i	0.126281	0.626281	0.878745	1.01	.	.
5	Mn	8i	0.373719	0.126281	0.121255	1.01	.	.
6	Mn	8i	0.873719	0.373719	0.878745	1.01	.	.
7	Mn	8i	0.373719	0.873719	0.621255	1.01	.	.
8	Mn	8i	0.126281	0.373719	0.378745	1.01	.	.
9	B	8i	0.819492	0.319492	0.382697	-0.05	.	.
10	B	8i	0.319492	0.819492	0.117303	-0.05	.	.
11	B	8i	0.680508	0.180508	0.117303	-0.05	.	.
12	B	8i	0.319492	0.180508	0.617303	-0.05	.	.
13	B	8i	0.180508	0.319492	0.882697	-0.05	.	.
14	B	8i	0.819492	0.680508	0.882697	-0.05	.	.
15	B	8i	0.680508	0.819492	0.617303	-0.05	.	.
16	B	8i	0.180508	0.680508	0.382697	-0.05	.	.

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	8i	2	Mn	8i	2.58	.
1	Mn	8i	3	Mn	8i	2.62	.
1	Mn	8i	4	Mn	8i	3.90	.
1	Mn	8i	5	Mn	8i	2.42	.
1	Mn	8i	6	Mn	8i	3.90	.
1	Mn	8i	7	Mn	8i	2.62	.
1	Mn	8i	8	Mn	8i	4.89	.
1	Mn	8i	9	B	8i	3.45	.
1	Mn	8i	10	B	8i	2.11	.
1	Mn	8i	11	B	8i	2.11	.
1	Mn	8i	12	B	8i	3.53	.
1	Mn	8i	13	B	8i	4.37	.
1	Mn	8i	14	B	8i	2.08	.
1	Mn	8i	15	B	8i	2.03	.
1	Mn	8i	16	B	8i	3.45	.
2	Mn	8i	3	Mn	8i	3.90	.
2	Mn	8i	4	Mn	8i	2.62	.
2	Mn	8i	5	Mn	8i	4.89	.
2	Mn	8i	6	Mn	8i	2.62	.
2	Mn	8i	7	Mn	8i	3.90	.
2	Mn	8i	8	Mn	8i	2.42	.
2	Mn	8i	9	B	8i	2.11	.
2	Mn	8i	10	B	8i	3.45	.
2	Mn	8i	11	B	8i	3.45	.
2	Mn	8i	12	B	8i	4.37	.
2	Mn	8i	13	B	8i	3.53	.
2	Mn	8i	14	B	8i	2.03	.
2	Mn	8i	15	B	8i	2.08	.
2	Mn	8i	16	B	8i	2.11	.
3	Mn	8i	4	Mn	8i	4.89	.
3	Mn	8i	5	Mn	8i	2.62	.
3	Mn	8i	6	Mn	8i	2.58	.
3	Mn	8i	7	Mn	8i	2.42	.
3	Mn	8i	8	Mn	8i	3.90	.
3	Mn	8i	9	B	8i	2.08	.
3	Mn	8i	10	B	8i	3.53	.
3	Mn	8i	11	B	8i	2.03	.
3	Mn	8i	12	B	8i	2.11	.
3	Mn	8i	13	B	8i	3.45	.
3	Mn	8i	14	B	8i	3.45	.
3	Mn	8i	15	B	8i	2.11	.
3	Mn	8i	16	B	8i	4.37	.
4	Mn	8i	5	Mn	8i	3.90	.
4	Mn	8i	6	Mn	8i	2.42	.
4	Mn	8i	7	Mn	8i	2.58	.
4	Mn	8i	8	Mn	8i	2.62	.
4	Mn	8i	9	B	8i	3.53	.
4	Mn	8i	10	B	8i	2.08	.
4	Mn	8i	11	B	8i	4.37	.
4	Mn	8i	12	B	8i	3.45	.
4	Mn	8i	13	B	8i	2.11	.
4	Mn	8i	14	B	8i	2.11	.
4	Mn	8i	15	B	8i	3.45	.
4	Mn	8i	16	B	8i	2.03	.
5	Mn	8i	6	Mn	8i	3.90	.
5	Mn	8i	7	Mn	8i	2.62	.
5	Mn	8i	8	Mn	8i	2.58	.
5	Mn	8i	9	B	8i	3.45	.
5	Mn	8i	10	B	8i	2.11	.
5	Mn	8i	11	B	8i	2.11	.
5	Mn	8i	12	B	8i	2.03	.
5	Mn	8i	13	B	8i	2.08	.
5	Mn	8i	14	B	8i	4.37	.
5	Mn	8i	15	B	8i	3.53	.
5	Mn	8i	16	B	8i	3.45	.
6	Mn	8i	7	Mn	8i	4.89	.
6	Mn	8i	8	Mn	8i	2.62	.
6	Mn	8i	9	B	8i	2.03	.
6	Mn	8i	10	B	8i	4.37	.
6	Mn	8i	11	B	8i	2.08	.
6	Mn	8i	12	B	8i	3.45	.
6	Mn	8i	13	B	8i	2.11	.
6	Mn	8i	14	B	8i	2.11	.
6	Mn	8i	15	B	8i	3.45	.
6	Mn	8i	16	B	8i	3.53	.
7	Mn	8i	8	Mn	8i	3.90	.
7	Mn	8i	9	B	8i	4.37	.
7	Mn	8i	10	B	8i	2.03	.
7	Mn	8i	11	B	8i	3.53	.
7	Mn	8i	12	B	8i	2.11	.
7	Mn	8i	13	B	8i	3.45	.
7	Mn	8i	14	B	8i	3.45	.
7	Mn	8i	15	B	8i	2.11	.
7	Mn	8i	16	B	8i	2.08	.
8	Mn	8i	9	B	8i	2.11	.
8	Mn	8i	10	B	8i	3.45	.
8	Mn	8i	11	B	8i	3.45	.
8	Mn	8i	12	B	8i	2.08	.
8	Mn	8i	13	B	8i	2.03	.
8	Mn	8i	14	B	8i	3.53	.
8	Mn	8i	15	B	8i	4.37	.
8	Mn	8i	16	B	8i	2.11	.
9	B	8i	10	B	8i	4.90	.
9	B	8i	11	B	8i	1.70	.
9	B	8i	12	B	8i	3.63	.
9	B	8i	13	B	8i	3.15	.
9	B	8i	14	B	8i	3.15	.
9	B	8i	15	B	8i	3.63	.
9	B	8i	16	B	8i	3.46	.
10	B	8i	11	B	8i	3.46	.
10	B	8i	12	B	8i	3.15	.
10	B	8i	13	B	8i	3.63	.
10	B	8i	14	B	8i	3.63	.
10	B	8i	15	B	8i	3.15	.
10	B	8i	16	B	8i	1.70	.
11	B	8i	12	B	8i	3.15	.
11	B	8i	13	B	8i	3.63	.
11	B	8i	14	B	8i	3.63	.
11	B	8i	15	B	8i	3.15	.
11	B	8i	16	B	8i	4.90	.
12	B	8i	13	B	8i	1.70	.
12	B	8i	14	B	8i	4.90	.
12	B	8i	15	B	8i	3.46	.
12	B	8i	16	B	8i	3.63	.
13	B	8i	14	B	8i	3.46	.
13	B	8i	15	B	8i	4.90	.
13	B	8i	16	B	8i	3.15	.
14	B	8i	15	B	8i	1.70	.
14	B	8i	16	B	8i	3.15	.
15	B	8i	16	B	8i	3.63	.

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) = (10, 10, 16) for magnetic anisotropy calculations
package: QE (v6.3)

Material:

MnB

ID:

MMD-1001

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

tetragonal

Space group number

138

Hermann-Mauguin

P4_2/ncm

Hall

P 4n 2ab -1n

Point group

4/mmm

Structure data:

Normalized formula

MnB

The number of formula units per unit cell

8

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

2

Structure search

MP

Lattice parameters:

a (Å)

6.7701

b (Å)

6.7701

c (Å)

3.9608

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

181.540

Density (g/cm3)

4.811

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-0.2 meV/atom

Formation energy above hull

489.7 meV/atom

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

8.42 μB/cell

Averaged magnetic moment

0.53 μB/atom

Magnetic polarization, Js = μ0Ms

0.54 T (= 429.7 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

-1.70 MJ/m3 (= -1.92 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

2.73

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

Site-resolved magnetic moments:

Pair-wise magnetic data:

Pair-resolved magnetic exchange parameters:

Individual exchange parameters:

Methods:

Volume (Å³)

Density (g/cm³)

8.42 μ_B/cell

0.53 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.54 T (= 429.7 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

-1.70 MJ/m³ (= -1.92 meV/cell)