NovoMag Database

Material:

MnCo₂Si

ID:

MMD-2763

Explore database:

Compounds with the same formula: MnCo₂Si (2 entries found)

Compounds with the same elements: Mn-Co-Si (7 entries found)

Space group:

Crystal system	cubic
Space group number	225
Hermann-Mauguin	Fm-3m
Hall	-F 4 2 3
Point group	m-3m

Structure data:

Normalized formula	MnCo₂Si
The number of formula units per unit cell	4
The total number of atoms per unit cell	16
The number of inequivalent sites per unit cell	3
Structure search	MP

Lattice parameters:

a (Å)	5.6329
b (Å)	5.6329
c (Å)	5.6329
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	178.730
Density (g/cm³)	7.466

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-437.6 meV/atom
Formation energy above hull	0 meV, (stable)

Phase diagram:

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

Related structures:

Compounds with the same formula: MnCo₂Si	2 entries found
Compounds with the same elements: Mn-Co-Si	7 entries found
Binary compounds in Mn-Co system	4 entries found
Binary compounds in Mn-Si system	11 entries found
Binary compounds in Co-Si system	17 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	20.00 μ_B/cell
Averaged magnetic moment	1.25 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.30 T (= 1034.5 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^d-a	-0.00 MJ/m³ (= -0.00 meV/cell)
Magnetic easy axis	<111>
Magnetic hardness parameter, κ	0.01

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	4a	0.000000	0.000000	0.000000	2.89	.	.
2	Mn	4a	0.000000	0.500000	0.500000	2.89	.	.
3	Mn	4a	0.500000	0.000000	0.500000	2.89	.	.
4	Mn	4a	0.500000	0.500000	0.000000	2.89	.	.
5	Co	8c	0.750000	0.750000	0.250000	1.07	.	.
6	Co	8c	0.250000	0.250000	0.750000	1.07	.	.
7	Co	8c	0.750000	0.250000	0.750000	1.07	.	.
8	Co	8c	0.250000	0.750000	0.250000	1.07	.	.
9	Co	8c	0.250000	0.750000	0.750000	1.07	.	.
10	Co	8c	0.750000	0.250000	0.250000	1.07	.	.
11	Co	8c	0.250000	0.250000	0.250000	1.07	.	.
12	Co	8c	0.750000	0.750000	0.750000	1.07	.	.
13	Si	4b	0.000000	0.500000	0.000000	-0.04	.	.
14	Si	4b	0.000000	0.000000	0.500000	-0.04	.	.
15	Si	4b	0.500000	0.500000	0.500000	-0.04	.	.
16	Si	4b	0.500000	0.000000	0.000000	-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	4a	2	Mn	4a	3.98	.
1	Mn	4a	3	Mn	4a	3.98	.
1	Mn	4a	4	Mn	4a	3.98	.
1	Mn	4a	5	Co	8c	2.44	.
1	Mn	4a	6	Co	8c	2.44	.
1	Mn	4a	7	Co	8c	2.44	.
1	Mn	4a	8	Co	8c	2.44	.
1	Mn	4a	9	Co	8c	2.44	.
1	Mn	4a	10	Co	8c	2.44	.
1	Mn	4a	11	Co	8c	2.44	.
1	Mn	4a	12	Co	8c	2.44	.
1	Mn	4a	13	Si	4b	2.82	.
1	Mn	4a	14	Si	4b	2.82	.
1	Mn	4a	15	Si	4b	4.88	.
1	Mn	4a	16	Si	4b	2.82	.
2	Mn	4a	3	Mn	4a	3.98	.
2	Mn	4a	4	Mn	4a	3.98	.
2	Mn	4a	5	Co	8c	2.44	.
2	Mn	4a	6	Co	8c	2.44	.
2	Mn	4a	7	Co	8c	2.44	.
2	Mn	4a	8	Co	8c	2.44	.
2	Mn	4a	9	Co	8c	2.44	.
2	Mn	4a	10	Co	8c	2.44	.
2	Mn	4a	11	Co	8c	2.44	.
2	Mn	4a	12	Co	8c	2.44	.
2	Mn	4a	13	Si	4b	2.82	.
2	Mn	4a	14	Si	4b	2.82	.
2	Mn	4a	15	Si	4b	2.82	.
2	Mn	4a	16	Si	4b	4.88	.
3	Mn	4a	4	Mn	4a	3.98	.
3	Mn	4a	5	Co	8c	2.44	.
3	Mn	4a	6	Co	8c	2.44	.
3	Mn	4a	7	Co	8c	2.44	.
3	Mn	4a	8	Co	8c	2.44	.
3	Mn	4a	9	Co	8c	2.44	.
3	Mn	4a	10	Co	8c	2.44	.
3	Mn	4a	11	Co	8c	2.44	.
3	Mn	4a	12	Co	8c	2.44	.
3	Mn	4a	13	Si	4b	4.88	.
3	Mn	4a	14	Si	4b	2.82	.
3	Mn	4a	15	Si	4b	2.82	.
3	Mn	4a	16	Si	4b	2.82	.
4	Mn	4a	5	Co	8c	2.44	.
4	Mn	4a	6	Co	8c	2.44	.
4	Mn	4a	7	Co	8c	2.44	.
4	Mn	4a	8	Co	8c	2.44	.
4	Mn	4a	9	Co	8c	2.44	.
4	Mn	4a	10	Co	8c	2.44	.
4	Mn	4a	11	Co	8c	2.44	.
4	Mn	4a	12	Co	8c	2.44	.
4	Mn	4a	13	Si	4b	2.82	.
4	Mn	4a	14	Si	4b	4.88	.
4	Mn	4a	15	Si	4b	2.82	.
4	Mn	4a	16	Si	4b	2.82	.
5	Co	8c	6	Co	8c	4.88	.
5	Co	8c	7	Co	8c	3.98	.
5	Co	8c	8	Co	8c	2.82	.
5	Co	8c	9	Co	8c	3.98	.
5	Co	8c	10	Co	8c	2.82	.
5	Co	8c	11	Co	8c	3.98	.
5	Co	8c	12	Co	8c	2.82	.
5	Co	8c	13	Si	4b	2.44	.
5	Co	8c	14	Si	4b	2.44	.
5	Co	8c	15	Si	4b	2.44	.
5	Co	8c	16	Si	4b	2.44	.
6	Co	8c	7	Co	8c	2.82	.
6	Co	8c	8	Co	8c	3.98	.
6	Co	8c	9	Co	8c	2.82	.
6	Co	8c	10	Co	8c	3.98	.
6	Co	8c	11	Co	8c	2.82	.
6	Co	8c	12	Co	8c	3.98	.
6	Co	8c	13	Si	4b	2.44	.
6	Co	8c	14	Si	4b	2.44	.
6	Co	8c	15	Si	4b	2.44	.
6	Co	8c	16	Si	4b	2.44	.
7	Co	8c	8	Co	8c	4.88	.
7	Co	8c	9	Co	8c	3.98	.
7	Co	8c	10	Co	8c	2.82	.
7	Co	8c	11	Co	8c	3.98	.
7	Co	8c	12	Co	8c	2.82	.
7	Co	8c	13	Si	4b	2.44	.
7	Co	8c	14	Si	4b	2.44	.
7	Co	8c	15	Si	4b	2.44	.
7	Co	8c	16	Si	4b	2.44	.
8	Co	8c	9	Co	8c	2.82	.
8	Co	8c	10	Co	8c	3.98	.
8	Co	8c	11	Co	8c	2.82	.
8	Co	8c	12	Co	8c	3.98	.
8	Co	8c	13	Si	4b	2.44	.
8	Co	8c	14	Si	4b	2.44	.
8	Co	8c	15	Si	4b	2.44	.
8	Co	8c	16	Si	4b	2.44	.
9	Co	8c	10	Co	8c	4.88	.
9	Co	8c	11	Co	8c	3.98	.
9	Co	8c	12	Co	8c	2.82	.
9	Co	8c	13	Si	4b	2.44	.
9	Co	8c	14	Si	4b	2.44	.
9	Co	8c	15	Si	4b	2.44	.
9	Co	8c	16	Si	4b	2.44	.
10	Co	8c	11	Co	8c	2.82	.
10	Co	8c	12	Co	8c	3.98	.
10	Co	8c	13	Si	4b	2.44	.
10	Co	8c	14	Si	4b	2.44	.
10	Co	8c	15	Si	4b	2.44	.
10	Co	8c	16	Si	4b	2.44	.
11	Co	8c	12	Co	8c	4.88	.
11	Co	8c	13	Si	4b	2.44	.
11	Co	8c	14	Si	4b	2.44	.
11	Co	8c	15	Si	4b	2.44	.
11	Co	8c	16	Si	4b	2.44	.
12	Co	8c	13	Si	4b	2.44	.
12	Co	8c	14	Si	4b	2.44	.
12	Co	8c	15	Si	4b	2.44	.
12	Co	8c	16	Si	4b	2.44	.
13	Si	4b	14	Si	4b	3.98	.
13	Si	4b	15	Si	4b	3.98	.
13	Si	4b	16	Si	4b	3.98	.
14	Si	4b	15	Si	4b	3.98	.
14	Si	4b	16	Si	4b	3.98	.
15	Si	4b	16	Si	4b	3.98	.

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

Material:

MnCo2Si

ID:

MMD-2763

Explore database:

Compounds with the same formula: MnCo2Si (2 entries found)

Compounds with the same elements: Mn-Co-Si (7 entries found)

Space group:

Crystal system

cubic

Space group number

225

Hermann-Mauguin

Fm-3m

Hall

-F 4 2 3

Point group

m-3m

Structure data:

Normalized formula

MnCo2Si

The number of formula units per unit cell

4

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

5.6329

b (Å)

5.6329

c (Å)

5.6329

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

178.730

Density (g/cm3)

7.466

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-437.6 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Related structures:

Compounds with the same formula: MnCo2Si

2 entries found

Compounds with the same elements: Mn-Co-Si

7 entries found

Binary compounds in Mn-Co system

4 entries found

Binary compounds in Mn-Si system

11 entries found

Binary compounds in Co-Si system

17 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

20.00 μB/cell

Averaged magnetic moment

1.25 μB/atom

Magnetic polarization, Js = μ0Ms

1.30 T (= 1034.5 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Kd-a

-0.00 MJ/m3 (= -0.00 meV/cell)

Magnetic easy axis

<111>

Magnetic hardness parameter, κ

0.01

MnCo₂Si

Compounds with the same formula: MnCo₂Si (2 entries found)

MnCo₂Si

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: MnCo₂Si

20.00 μ_B/cell

1.25 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.30 T (= 1034.5 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^d-a

-0.00 MJ/m³ (= -0.00 meV/cell)