NovoMag Database

Material:

MnCoB₂

ID:

MMD-2566

Explore database:

Compounds with the same formula: MnCoB₂ (1 entry found)

Compounds with the same elements: Mn-Co-B (4 entries found)

Space group:

Crystal system	orthorhombic
Space group number	26
Hermann-Mauguin	Pmc2_1
Hall	P 2c -2
Point group	mm2

Structure data:

Normalized formula	MnCoB₂
The number of formula units per unit cell	2
The total number of atoms per unit cell	8
The number of inequivalent sites per unit cell	4
Structure search	MP

Lattice parameters:

a (Å)	2.9679
b (Å)	4.0012
c (Å)	5.3444
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	63.467
Density (g/cm³)	7.090

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-393.3 meV/atom
Formation energy above hull

Phase diagram:

The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: MnCoB₂	1 entry found
Compounds with the same elements: Mn-Co-B	4 entries found
Binary compounds in Mn-Co system	4 entries found
Binary compounds in Mn-B system	9 entries found
Binary compounds in Co-B system	6 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	3.93 μ_B/cell
Averaged magnetic moment	0.49 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.72 T (= 573.0 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	0.22 MJ/m³ (= 0.09 meV/cell)
Magnetic anisotropy constant, K^b-c	0.04 MJ/m³ (= 0.02 meV/cell)
Magnetic anisotropy constant, K^b-a	-0.18 MJ/m³ (= -0.07 meV/cell)
Magnetic easy axis	c
Magnetic hardness parameter, κ	0.73

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	2b	0.500000	0.377539	0.320271	1.59	.	.
2	Mn	2b	0.500000	0.622461	0.820271	1.59	.	.
3	Co	2a	0.000000	0.131634	0.679997	0.39	.	.
4	Co	2a	0.000000	0.868366	0.179997	0.39	.	.
5	B	2a	0.000000	0.641682	0.536027	-0.05	.	.
6	B	2a	0.000000	0.358318	0.036027	-0.05	.	.
7	B	2b	0.500000	0.878108	0.463705	-0.04	.	.
8	B	2b	0.500000	0.121892	0.963705	-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	Mn	2b	2	Mn	2b	2.85	.
1	Mn	2b	3	Co	2a	2.62	.
1	Mn	2b	4	Co	2a	2.57	.
1	Mn	2b	5	B	2a	2.16	.
1	Mn	2b	6	B	2a	2.13	.
1	Mn	2b	7	B	2b	2.14	.
1	Mn	2b	8	B	2b	2.16	.
2	Mn	2b	3	Co	2a	2.57	.
2	Mn	2b	4	Co	2a	2.62	.
2	Mn	2b	5	B	2a	2.13	.
2	Mn	2b	6	B	2a	2.16	.
2	Mn	2b	7	B	2b	2.16	.
2	Mn	2b	8	B	2b	2.14	.
3	Co	2a	4	Co	2a	2.87	.
3	Co	2a	5	B	2a	2.11	.
3	Co	2a	6	B	2a	2.11	.
3	Co	2a	7	B	2b	2.14	.
3	Co	2a	8	B	2b	2.12	.
4	Co	2a	5	B	2a	2.11	.
4	Co	2a	6	B	2a	2.11	.
4	Co	2a	7	B	2b	2.12	.
4	Co	2a	8	B	2b	2.14	.
5	B	2a	6	B	2a	2.90	.
5	B	2a	7	B	2b	1.80	.
5	B	2a	8	B	2b	3.33	.
6	B	2a	7	B	2b	3.33	.
6	B	2a	8	B	2b	1.80	.
7	B	2b	8	B	2b	2.84	.

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:

MnCoB2

ID:

MMD-2566

Explore database:

Compounds with the same formula: MnCoB2 (1 entry found)

Compounds with the same elements: Mn-Co-B (4 entries found)

Space group:

Crystal system

orthorhombic

Space group number

26

Hermann-Mauguin

Pmc2_1

Hall

P 2c -2

Point group

mm2

Structure data:

Normalized formula

MnCoB2

The number of formula units per unit cell

2

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

2.9679

b (Å)

4.0012

c (Å)

5.3444

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

63.467

Density (g/cm3)

7.090

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-393.3 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: MnCoB2

1 entry found

Compounds with the same elements: Mn-Co-B

4 entries found

Binary compounds in Mn-Co system

4 entries found

Binary compounds in Mn-B system

9 entries found

Binary compounds in Co-B system

6 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

3.93 μB/cell

Averaged magnetic moment

0.49 μB/atom

Magnetic polarization, Js = μ0Ms

0.72 T (= 573.0 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

0.22 MJ/m3 (= 0.09 meV/cell)

Magnetic anisotropy constant, Kb-c

0.04 MJ/m3 (= 0.02 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.18 MJ/m3 (= -0.07 meV/cell)

Magnetic easy axis

MnCoB₂

Compounds with the same formula: MnCoB₂ (1 entry found)

MnCoB₂

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: MnCoB₂

3.93 μ_B/cell

0.49 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.72 T (= 573.0 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

0.22 MJ/m³ (= 0.09 meV/cell)

Magnetic anisotropy constant, K^b-c

0.04 MJ/m³ (= 0.02 meV/cell)

Magnetic anisotropy constant, K^b-a

-0.18 MJ/m³ (= -0.07 meV/cell)