NovoMag Database

Material:

Co₃Si

ID:

MMD-326

Explore database:

Compounds with the same formula: Co₃Si (12 entries found)

Compounds with the same elements: Co-Si (17 entries found)

Space group:

Crystal system	hexagonal
Space group number	194
Hermann-Mauguin	P6_3/mmc
Hall	-P 6c 2c
Point group	6/mmm

Structure data:

Normalized formula	Co₃Si
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	2
Structure search	AGA search

Lattice parameters:

a (Å)	4.9750
b (Å)	4.9750
c (Å)	3.9740
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	120.000
Volume (Å³)	85.181
Density (g/cm³)	7.988

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-266.4 meV/atom
Formation energy above hull	71.5 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Co₃Si	12 entries found
Compounds with the same elements: Co-Si	17 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	5.67 μ_B/cell
Averaged magnetic moment	0.71 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.78 T (= 620.7 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	-2.84 MJ/m³ (= -1.51 meV/cell)
Magnetic easy axis	ab plane
Magnetic hardness parameter, κ	2.44

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	Co	6h	0.831910	0.663830	0.250000	1.01	.	.
2	Co	6h	0.168090	0.336170	0.750000	1.01	.	.
3	Co	6h	0.336170	0.168080	0.250000	1.01	.	.
4	Co	6h	0.663830	0.831920	0.750000	1.01	.	.
5	Co	6h	0.831920	0.168090	0.250000	1.01	.	.
6	Co	6h	0.168080	0.831910	0.750000	1.01	.	.
7	Si	2c	0.333333	0.666667	0.250000	-0.07	.	.
8	Si	2c	0.666667	0.333333	0.750000	-0.07	.	.

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	Co	6h	2	Co	6h	3.48	.
1	Co	6h	3	Co	6h	2.47	.
1	Co	6h	4	Co	6h	2.46	.
1	Co	6h	5	Co	6h	2.47	.
1	Co	6h	6	Co	6h	2.46	.
1	Co	6h	7	Si	2c	2.49	.
1	Co	6h	8	Si	2c	2.44	.
2	Co	6h	3	Co	6h	2.46	.
2	Co	6h	4	Co	6h	2.47	.
2	Co	6h	5	Co	6h	2.46	.
2	Co	6h	6	Co	6h	2.47	.
2	Co	6h	7	Si	2c	2.44	.
2	Co	6h	8	Si	2c	2.49	.
3	Co	6h	4	Co	6h	3.48	.
3	Co	6h	5	Co	6h	2.47	.
3	Co	6h	6	Co	6h	2.46	.
3	Co	6h	7	Si	2c	2.49	.
3	Co	6h	8	Si	2c	2.44	.
4	Co	6h	5	Co	6h	2.46	.
4	Co	6h	6	Co	6h	2.47	.
4	Co	6h	7	Si	2c	2.44	.
4	Co	6h	8	Si	2c	2.49	.
5	Co	6h	6	Co	6h	3.48	.
5	Co	6h	7	Si	2c	2.49	.
5	Co	6h	8	Si	2c	2.44	.
6	Co	6h	7	Si	2c	2.44	.
6	Co	6h	8	Si	2c	2.49	.
7	Si	2c	8	Si	2c	3.49	.

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) = (14, 14, 16) for magnetic anisotropy calculations
package: QE (v6.3)

LMTO-GF calculations

k-point grid: (kx, ky, kz) =
energy mesh: 41 points on an elliptical contour
package: Questaal (v7)

Material:

Co3Si

ID:

MMD-326

Explore database:

Compounds with the same formula: Co3Si (12 entries found)

Compounds with the same elements: Co-Si (17 entries found)

Space group:

Crystal system

hexagonal

Space group number

194

Hermann-Mauguin

P6_3/mmc

Hall

-P 6c 2c

Point group

6/mmm

Structure data:

Normalized formula

Co3Si

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

2

Structure search

AGA search

Lattice parameters:

a (Å)

4.9750

b (Å)

4.9750

c (Å)

3.9740

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

85.181

Density (g/cm3)

7.988

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-266.4 meV/atom

Formation energy above hull

71.5 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Co3Si

12 entries found

Compounds with the same elements: Co-Si

17 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

5.67 μB/cell

Averaged magnetic moment

0.71 μB/atom

Magnetic polarization, Js = μ0Ms

0.78 T (= 620.7 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

-2.84 MJ/m3 (= -1.51 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

2.44

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:

Co₃Si

Compounds with the same formula: Co₃Si (12 entries found)

Co₃Si

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Co₃Si

5.67 μ_B/cell

0.71 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.78 T (= 620.7 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

-2.84 MJ/m³ (= -1.51 meV/cell)