NovoMag Database

Material:

CoGeN₂

ID:

MMD-1913

Explore database:

Compounds with the same formula: CoGeN₂ (3 entries found)

Compounds with the same elements: Co-Ge-N (9 entries found)

Space group:

Crystal system	orthorhombic
Space group number	33
Hermann-Mauguin	Pna2_1
Hall	P 2c -2n
Point group	mm2

Structure data:

Normalized formula	CoGeN₂
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	4
Structure search	MP

Lattice parameters:

a (Å)	5.4454
b (Å)	6.4457
c (Å)	5.2019
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	182.585
Density (g/cm³)	5.806

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	210.4 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: CoGeN₂	3 entries found
Compounds with the same elements: Co-Ge-N	9 entries found
Binary compounds in Co-Ge system	27 entries found
Binary compounds in Co-N system	183 entries found
Binary compounds in Ge-N system	No entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	11.97 μ_B/cell
Averaged magnetic moment	0.75 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.76 T (= 604.8 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic easy axis
Magnetic hardness parameter, κ

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	4a	0.998333	0.583019	0.876371	2.25	.	.
2	Co	4a	0.498333	0.416981	0.123629	2.25	.	.
3	Co	4a	0.498333	0.916981	0.376371	2.25	.	.
4	Co	4a	0.998333	0.083019	0.623629	2.25	.	.
5	Ge	4a	0.000238	0.580944	0.375187	0.01	.	.
6	Ge	4a	0.500238	0.419056	0.624813	0.01	.	.
7	Ge	4a	0.500238	0.919056	0.875187	0.01	.	.
8	Ge	4a	0.000238	0.080944	0.124813	0.01	.	.
9	N	4a	0.363165	0.569831	0.386756	0.15	.	.
10	N	4a	0.863165	0.430169	0.613244	0.15	.	.
11	N	4a	0.863165	0.930169	0.886756	0.15	.	.
12	N	4a	0.363165	0.069831	0.113244	0.15	.	.
13	N	4a	0.388264	0.590846	0.862915	0.15	.	.
14	N	4a	0.888264	0.409154	0.137085	0.15	.	.
15	N	4a	0.888264	0.909154	0.362915	0.15	.	.
16	N	4a	0.388264	0.090846	0.637085	0.15	.	.

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	4a	2	Co	4a	3.20	.
1	Co	4a	3	Co	4a	4.34	.
1	Co	4a	4	Co	4a	3.48	.
1	Co	4a	5	Ge	4a	2.59	.
1	Co	4a	6	Ge	4a	3.19	.
1	Co	4a	7	Ge	4a	3.47	.
1	Co	4a	8	Ge	4a	3.46	.
1	Co	4a	9	N	4a	3.23	.
1	Co	4a	10	N	4a	1.84	.
1	Co	4a	11	N	4a	2.36	.
1	Co	4a	12	N	4a	3.91	.
1	Co	4a	13	N	4a	2.13	.
1	Co	4a	14	N	4a	1.86	.
1	Co	4a	15	N	4a	3.34	.
1	Co	4a	16	N	4a	4.02	.
2	Co	4a	3	Co	4a	3.48	.
2	Co	4a	4	Co	4a	4.34	.
2	Co	4a	5	Ge	4a	3.19	.
2	Co	4a	6	Ge	4a	2.59	.
2	Co	4a	7	Ge	4a	3.46	.
2	Co	4a	8	Ge	4a	3.47	.
2	Co	4a	9	N	4a	1.84	.
2	Co	4a	10	N	4a	3.23	.
2	Co	4a	11	N	4a	3.91	.
2	Co	4a	12	N	4a	2.36	.
2	Co	4a	13	N	4a	1.86	.
2	Co	4a	14	N	4a	2.13	.
2	Co	4a	15	N	4a	4.02	.
2	Co	4a	16	N	4a	3.34	.
3	Co	4a	4	Co	4a	3.20	.
3	Co	4a	5	Ge	4a	3.47	.
3	Co	4a	6	Ge	4a	3.46	.
3	Co	4a	7	Ge	4a	2.59	.
3	Co	4a	8	Ge	4a	3.19	.
3	Co	4a	9	N	4a	2.36	.
3	Co	4a	10	N	4a	3.91	.
3	Co	4a	11	N	4a	3.23	.
3	Co	4a	12	N	4a	1.84	.
3	Co	4a	13	N	4a	3.34	.
3	Co	4a	14	N	4a	4.02	.
3	Co	4a	15	N	4a	2.13	.
3	Co	4a	16	N	4a	1.86	.
4	Co	4a	5	Ge	4a	3.46	.
4	Co	4a	6	Ge	4a	3.47	.
4	Co	4a	7	Ge	4a	3.19	.
4	Co	4a	8	Ge	4a	2.59	.
4	Co	4a	9	N	4a	3.91	.
4	Co	4a	10	N	4a	2.36	.
4	Co	4a	11	N	4a	1.84	.
4	Co	4a	12	N	4a	3.23	.
4	Co	4a	13	N	4a	4.02	.
4	Co	4a	14	N	4a	3.34	.
4	Co	4a	15	N	4a	1.86	.
4	Co	4a	16	N	4a	2.13	.
5	Ge	4a	6	Ge	4a	3.19	.
5	Ge	4a	7	Ge	4a	4.35	.
5	Ge	4a	8	Ge	4a	3.48	.
5	Ge	4a	9	N	4a	1.98	.
5	Ge	4a	10	N	4a	1.74	.
5	Ge	4a	11	N	4a	3.48	.
5	Ge	4a	12	N	4a	3.96	.
5	Ge	4a	13	N	4a	3.30	.
5	Ge	4a	14	N	4a	1.77	.
5	Ge	4a	15	N	4a	2.20	.
5	Ge	4a	16	N	4a	4.04	.
6	Ge	4a	7	Ge	4a	3.48	.
6	Ge	4a	8	Ge	4a	4.35	.
6	Ge	4a	9	N	4a	1.74	.
6	Ge	4a	10	N	4a	1.98	.
6	Ge	4a	11	N	4a	3.96	.
6	Ge	4a	12	N	4a	3.48	.
6	Ge	4a	13	N	4a	1.77	.
6	Ge	4a	14	N	4a	3.30	.
6	Ge	4a	15	N	4a	4.04	.
6	Ge	4a	16	N	4a	2.20	.
7	Ge	4a	8	Ge	4a	3.19	.
7	Ge	4a	9	N	4a	3.48	.
7	Ge	4a	10	N	4a	3.96	.
7	Ge	4a	11	N	4a	1.98	.
7	Ge	4a	12	N	4a	1.74	.
7	Ge	4a	13	N	4a	2.20	.
7	Ge	4a	14	N	4a	4.04	.
7	Ge	4a	15	N	4a	3.30	.
7	Ge	4a	16	N	4a	1.77	.
8	Ge	4a	9	N	4a	3.96	.
8	Ge	4a	10	N	4a	3.48	.
8	Ge	4a	11	N	4a	1.74	.
8	Ge	4a	12	N	4a	1.98	.
8	Ge	4a	13	N	4a	4.04	.
8	Ge	4a	14	N	4a	2.20	.
8	Ge	4a	15	N	4a	1.77	.
8	Ge	4a	16	N	4a	3.30	.
9	N	4a	10	N	4a	3.10	.
9	N	4a	11	N	4a	4.42	.
9	N	4a	12	N	4a	3.52	.
9	N	4a	13	N	4a	2.48	.
9	N	4a	14	N	4a	3.07	.
9	N	4a	15	N	4a	3.39	.
9	N	4a	16	N	4a	3.35	.
10	N	4a	11	N	4a	3.52	.
10	N	4a	12	N	4a	4.42	.
10	N	4a	13	N	4a	3.07	.
10	N	4a	14	N	4a	2.48	.
10	N	4a	15	N	4a	3.35	.
10	N	4a	16	N	4a	3.39	.
11	N	4a	12	N	4a	3.10	.
11	N	4a	13	N	4a	3.39	.
11	N	4a	14	N	4a	3.35	.
11	N	4a	15	N	4a	2.48	.
11	N	4a	16	N	4a	3.07	.
12	N	4a	13	N	4a	3.35	.
12	N	4a	14	N	4a	3.39	.
12	N	4a	15	N	4a	3.07	.
12	N	4a	16	N	4a	2.48	.
13	N	4a	14	N	4a	3.29	.
13	N	4a	15	N	4a	4.29	.
13	N	4a	16	N	4a	3.43	.
14	N	4a	15	N	4a	3.43	.
14	N	4a	16	N	4a	4.29	.
15	N	4a	16	N	4a	3.29	.

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) = (None, None, None) for magnetic anisotropy calculations
package: QE (v6.3)

Material:

CoGeN2

ID:

MMD-1913

Explore database:

Compounds with the same formula: CoGeN2 (3 entries found)

Compounds with the same elements: Co-Ge-N (9 entries found)

Space group:

Crystal system

orthorhombic

Space group number

33

Hermann-Mauguin

Pna2_1

Hall

P 2c -2n

Point group

mm2

Structure data:

Normalized formula

CoGeN2

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

4

Structure search

MP

Lattice parameters:

a (Å)

5.4454

b (Å)

6.4457

c (Å)

5.2019

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

182.585

Density (g/cm3)

5.806

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

210.4 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: CoGeN2

3 entries found

Compounds with the same elements: Co-Ge-N

9 entries found

Binary compounds in Co-Ge system

27 entries found

Binary compounds in Co-N system

183 entries found

Binary compounds in Ge-N system

No entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

11.97 μB/cell

Averaged magnetic moment

0.75 μB/atom

Magnetic polarization, Js = μ0Ms

0.76 T (= 604.8 emu/cm3)

Curie temperature, TC

Magnetic easy axis

Magnetic hardness parameter, κ

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:

CoGeN₂

Compounds with the same formula: CoGeN₂ (3 entries found)

CoGeN₂

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: CoGeN₂

11.97 μ_B/cell

0.75 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.76 T (= 604.8 emu/cm³)

Curie temperature, T_C