NovoMag Database

Material:

Zn₂CoN₂

ID:

MMD-2065

Explore database:

Compounds with the same formula: Zn₂CoN₂ (1 entry found)

Compounds with the same elements: Zn-Co-N (4 entries found)

Space group:

Crystal system	monoclinic
Space group number	12
Hermann-Mauguin	C2/m
Hall	-C 2y
Point group	2/m

Structure data:

Normalized formula	Zn₂CoN₂
The number of formula units per unit cell	4
The total number of atoms per unit cell	20
The number of inequivalent sites per unit cell	5
Structure search	MP

Lattice parameters:

a (Å)	11.2522
b (Å)	3.7058
c (Å)	7.3295
α (deg.)	90.000
β (deg.)	125.511
γ (deg.)	90.000
Volume (Å³)	248.781
Density (g/cm³)	5.814

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	233.5 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: Zn₂CoN₂	1 entry found
Compounds with the same elements: Zn-Co-N	4 entries found
Binary compounds in Zn-Co system	11 entries found
Binary compounds in Zn-N system	No entries found
Binary compounds in Co-N system	183 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	3.86 μ_B/cell
Averaged magnetic moment	0.19 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.18 T (= 143.2 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	Zn	4i	0.810937	0.500000	0.713520	0.01	.	.
2	Zn	4i	0.189063	0.500000	0.286480	0.01	.	.
3	Zn	4i	0.949375	0.000000	0.157062	0.01	.	.
4	Zn	4i	0.050625	0.000000	0.842938	0.01	.	.
5	Zn	4i	0.310937	0.000000	0.713520	0.01	.	.
6	Zn	4i	0.689063	0.000000	0.286480	0.01	.	.
7	Zn	4i	0.449375	0.500000	0.157062	0.01	.	.
8	Zn	4i	0.550625	0.500000	0.842938	0.01	.	.
9	Co	4i	0.624673	0.000000	0.613956	0.73	.	.
10	Co	4i	0.375327	0.000000	0.386044	0.73	.	.
11	Co	4i	0.124673	0.500000	0.613956	0.73	.	.
12	Co	4i	0.875327	0.500000	0.386044	0.73	.	.
13	N	4i	0.827551	0.000000	0.822905	0.07	.	.
14	N	4i	0.172449	0.000000	0.177095	0.07	.	.
15	N	4i	0.998563	0.500000	0.694886	0.06	.	.
16	N	4i	0.001437	0.500000	0.305114	0.06	.	.
17	N	4i	0.327551	0.500000	0.822905	0.07	.	.
18	N	4i	0.672449	0.500000	0.177095	0.07	.	.
19	N	4i	0.498563	0.000000	0.694886	0.06	.	.
20	N	4i	0.501437	0.000000	0.305114	0.06	.	.

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	Zn	4i	2	Zn	4i	3.87	.
1	Zn	4i	3	Zn	4i	3.25	.
1	Zn	4i	4	Zn	4i	2.94	.
1	Zn	4i	5	Zn	4i	5.92	.
1	Zn	4i	6	Zn	4i	3.18	.
1	Zn	4i	7	Zn	4i	3.73	.
1	Zn	4i	8	Zn	4i	3.56	.
1	Zn	4i	9	Co	4i	2.57	.
1	Zn	4i	10	Co	4i	4.42	.
1	Zn	4i	11	Co	4i	4.00	.
1	Zn	4i	12	Co	4i	2.88	.
1	Zn	4i	13	N	4i	1.98	.
1	Zn	4i	14	N	4i	3.93	.
1	Zn	4i	15	N	4i	2.19	.
1	Zn	4i	16	N	4i	3.55	.
1	Zn	4i	17	N	4i	5.39	.
1	Zn	4i	18	N	4i	3.28	.
1	Zn	4i	19	N	4i	3.90	.
1	Zn	4i	20	N	4i	3.52	.
2	Zn	4i	3	Zn	4i	2.94	.
2	Zn	4i	4	Zn	4i	3.25	.
2	Zn	4i	5	Zn	4i	3.18	.
2	Zn	4i	6	Zn	4i	5.92	.
2	Zn	4i	7	Zn	4i	3.56	.
2	Zn	4i	8	Zn	4i	3.73	.
2	Zn	4i	9	Co	4i	4.42	.
2	Zn	4i	10	Co	4i	2.57	.
2	Zn	4i	11	Co	4i	2.88	.
2	Zn	4i	12	Co	4i	4.00	.
2	Zn	4i	13	N	4i	3.93	.
2	Zn	4i	14	N	4i	1.98	.
2	Zn	4i	15	N	4i	3.55	.
2	Zn	4i	16	N	4i	2.19	.
2	Zn	4i	17	N	4i	3.28	.
2	Zn	4i	18	N	4i	5.39	.
2	Zn	4i	19	N	4i	3.52	.
2	Zn	4i	20	N	4i	3.90	.
3	Zn	4i	4	Zn	4i	3.11	.
3	Zn	4i	5	Zn	4i	3.73	.
3	Zn	4i	6	Zn	4i	3.56	.
3	Zn	4i	7	Zn	4i	5.92	.
3	Zn	4i	8	Zn	4i	4.11	.
3	Zn	4i	9	Co	4i	3.51	.
3	Zn	4i	10	Co	4i	4.06	.
3	Zn	4i	11	Co	4i	3.30	.
3	Zn	4i	12	Co	4i	2.93	.
3	Zn	4i	13	N	4i	1.99	.
3	Zn	4i	14	N	4i	2.43	.
3	Zn	4i	15	N	4i	4.09	.
3	Zn	4i	16	N	4i	2.05	.
3	Zn	4i	17	N	4i	4.61	.
3	Zn	4i	18	N	4i	3.70	.
3	Zn	4i	19	N	4i	4.15	.
3	Zn	4i	20	N	4i	5.28	.
4	Zn	4i	5	Zn	4i	3.56	.
4	Zn	4i	6	Zn	4i	3.73	.
4	Zn	4i	7	Zn	4i	4.11	.
4	Zn	4i	8	Zn	4i	5.92	.
4	Zn	4i	9	Co	4i	4.06	.
4	Zn	4i	10	Co	4i	3.51	.
4	Zn	4i	11	Co	4i	2.93	.
4	Zn	4i	12	Co	4i	3.30	.
4	Zn	4i	13	N	4i	2.43	.
4	Zn	4i	14	N	4i	1.99	.
4	Zn	4i	15	N	4i	2.05	.
4	Zn	4i	16	N	4i	4.09	.
4	Zn	4i	17	N	4i	3.70	.
4	Zn	4i	18	N	4i	4.61	.
4	Zn	4i	19	N	4i	5.28	.
4	Zn	4i	20	N	4i	4.15	.
5	Zn	4i	6	Zn	4i	3.87	.
5	Zn	4i	7	Zn	4i	3.25	.
5	Zn	4i	8	Zn	4i	2.94	.
5	Zn	4i	9	Co	4i	4.00	.
5	Zn	4i	10	Co	4i	2.88	.
5	Zn	4i	11	Co	4i	2.57	.
5	Zn	4i	12	Co	4i	4.42	.
5	Zn	4i	13	N	4i	5.39	.
5	Zn	4i	14	N	4i	3.28	.
5	Zn	4i	15	N	4i	3.90	.
5	Zn	4i	16	N	4i	3.52	.
5	Zn	4i	17	N	4i	1.98	.
5	Zn	4i	18	N	4i	3.93	.
5	Zn	4i	19	N	4i	2.19	.
5	Zn	4i	20	N	4i	3.55	.
6	Zn	4i	7	Zn	4i	2.94	.
6	Zn	4i	8	Zn	4i	3.25	.
6	Zn	4i	9	Co	4i	2.88	.
6	Zn	4i	10	Co	4i	4.00	.
6	Zn	4i	11	Co	4i	4.42	.
6	Zn	4i	12	Co	4i	2.57	.
6	Zn	4i	13	N	4i	3.28	.
6	Zn	4i	14	N	4i	5.39	.
6	Zn	4i	15	N	4i	3.52	.
6	Zn	4i	16	N	4i	3.90	.
6	Zn	4i	17	N	4i	3.93	.
6	Zn	4i	18	N	4i	1.98	.
6	Zn	4i	19	N	4i	3.55	.
6	Zn	4i	20	N	4i	2.19	.
7	Zn	4i	8	Zn	4i	3.11	.
7	Zn	4i	9	Co	4i	3.30	.
7	Zn	4i	10	Co	4i	2.93	.
7	Zn	4i	11	Co	4i	3.51	.
7	Zn	4i	12	Co	4i	4.06	.
7	Zn	4i	13	N	4i	4.61	.
7	Zn	4i	14	N	4i	3.70	.
7	Zn	4i	15	N	4i	4.15	.
7	Zn	4i	16	N	4i	5.28	.
7	Zn	4i	17	N	4i	1.99	.
7	Zn	4i	18	N	4i	2.43	.
7	Zn	4i	19	N	4i	4.09	.
7	Zn	4i	20	N	4i	2.05	.
8	Zn	4i	9	Co	4i	2.93	.
8	Zn	4i	10	Co	4i	3.30	.
8	Zn	4i	11	Co	4i	4.06	.
8	Zn	4i	12	Co	4i	3.51	.
8	Zn	4i	13	N	4i	3.70	.
8	Zn	4i	14	N	4i	4.61	.
8	Zn	4i	15	N	4i	5.28	.
8	Zn	4i	16	N	4i	4.15	.
8	Zn	4i	17	N	4i	2.43	.
8	Zn	4i	18	N	4i	1.99	.
8	Zn	4i	19	N	4i	2.05	.
8	Zn	4i	20	N	4i	4.09	.
9	Co	4i	10	Co	4i	2.28	.
9	Co	4i	11	Co	4i	5.92	.
9	Co	4i	12	Co	4i	4.43	.
9	Co	4i	13	N	4i	1.87	.
9	Co	4i	14	N	4i	4.15	.
9	Co	4i	15	N	4i	4.31	.
9	Co	4i	16	N	4i	4.70	.
9	Co	4i	17	N	4i	4.79	.
9	Co	4i	18	N	4i	4.00	.
9	Co	4i	19	N	4i	1.83	.
9	Co	4i	20	N	4i	1.84	.
10	Co	4i	11	Co	4i	4.43	.
10	Co	4i	12	Co	4i	5.92	.
10	Co	4i	13	N	4i	4.15	.
10	Co	4i	14	N	4i	1.87	.
10	Co	4i	15	N	4i	4.70	.
10	Co	4i	16	N	4i	4.31	.
10	Co	4i	17	N	4i	4.00	.
10	Co	4i	18	N	4i	4.79	.
10	Co	4i	19	N	4i	1.84	.
10	Co	4i	20	N	4i	1.83	.
11	Co	4i	12	Co	4i	2.28	.
11	Co	4i	13	N	4i	4.79	.
11	Co	4i	14	N	4i	4.00	.
11	Co	4i	15	N	4i	1.83	.
11	Co	4i	16	N	4i	1.84	.
11	Co	4i	17	N	4i	1.87	.
11	Co	4i	18	N	4i	4.15	.
11	Co	4i	19	N	4i	4.31	.
11	Co	4i	20	N	4i	4.70	.
12	Co	4i	13	N	4i	4.00	.
12	Co	4i	14	N	4i	4.79	.
12	Co	4i	15	N	4i	1.84	.
12	Co	4i	16	N	4i	1.83	.
12	Co	4i	17	N	4i	4.15	.
12	Co	4i	18	N	4i	1.87	.
12	Co	4i	19	N	4i	4.70	.
12	Co	4i	20	N	4i	4.31	.
13	N	4i	14	N	4i	3.18	.
13	N	4i	15	N	4i	3.18	.
13	N	4i	16	N	4i	3.42	.
13	N	4i	17	N	4i	5.92	.
13	N	4i	18	N	4i	4.30	.
13	N	4i	19	N	4i	3.25	.
13	N	4i	20	N	4i	3.42	.
14	N	4i	15	N	4i	3.42	.
14	N	4i	16	N	4i	3.18	.
14	N	4i	17	N	4i	4.30	.
14	N	4i	18	N	4i	5.92	.
14	N	4i	19	N	4i	3.42	.
14	N	4i	20	N	4i	3.25	.
15	N	4i	16	N	4i	2.88	.
15	N	4i	17	N	4i	3.25	.
15	N	4i	18	N	4i	3.42	.
15	N	4i	19	N	4i	5.92	.
15	N	4i	20	N	4i	4.93	.
16	N	4i	17	N	4i	3.42	.
16	N	4i	18	N	4i	3.25	.
16	N	4i	19	N	4i	4.93	.
16	N	4i	20	N	4i	5.92	.
17	N	4i	18	N	4i	3.18	.
17	N	4i	19	N	4i	3.18	.
17	N	4i	20	N	4i	3.42	.
18	N	4i	19	N	4i	3.42	.
18	N	4i	20	N	4i	3.18	.
19	N	4i	20	N	4i	2.88	.

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:

Diagram is not available for this entry.

Individual exchange parameters:

Diagram is not available for this entry.

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:

Zn2CoN2

ID:

MMD-2065

Explore database:

Compounds with the same formula: Zn2CoN2 (1 entry found)

Compounds with the same elements: Zn-Co-N (4 entries found)

Space group:

Crystal system

monoclinic

Space group number

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

Zn2CoN2

The number of formula units per unit cell

4

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

11.2522

b (Å)

3.7058

c (Å)

7.3295

α (deg.)

90.000

β (deg.)

125.511

γ (deg.)

90.000

Volume (Å3)

248.781

Density (g/cm3)

5.814

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

233.5 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: Zn2CoN2

1 entry found

Compounds with the same elements: Zn-Co-N

4 entries found

Binary compounds in Zn-Co system

11 entries found

Binary compounds in Zn-N system

No entries found

Binary compounds in Co-N system

183 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

3.86 μB/cell

Averaged magnetic moment

0.19 μB/atom

Magnetic polarization, Js = μ0Ms

0.18 T (= 143.2 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:

Zn₂CoN₂

Compounds with the same formula: Zn₂CoN₂ (1 entry found)

Zn₂CoN₂

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Zn₂CoN₂

3.86 μ_B/cell

0.19 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.18 T (= 143.2 emu/cm³)

Curie temperature, T_C