NovoMag Database

Material:

ZrCo₇N

ID:

MMD-677

Explore database:

Compounds with the same formula: ZrCo₇N (4 entries found)

Compounds with the same elements: Zr-Co-N (79 entries found)

Space group:

Crystal system	orthorhombic
Space group number	31
Hermann-Mauguin	Pmn2_1
Hall	P 2ac -2
Point group	mm2

Structure data:

Normalized formula	ZrCo₇N
The number of formula units per unit cell	2
The total number of atoms per unit cell	18
The number of inequivalent sites per unit cell	9
Structure search	AGA search

Lattice parameters:

a (Å)	3.0500
b (Å)	22.7540
c (Å)	3.0270
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	210.073
Density (g/cm³)	8.185

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-241.7 meV/atom
Formation energy above hull	159.0 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: ZrCo₇N	4 entries found
Compounds with the same elements: Zr-Co-N	79 entries found
Binary compounds in Zr-Co system	42 entries found
Binary compounds in Zr-N system	17 entries found
Binary compounds in Co-N system	183 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	23.73 μ_B/cell
Averaged magnetic moment	1.32 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.32 T (= 1050.4 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	-0.04 MJ/m³ (= -0.06 meV/cell)
Magnetic anisotropy constant, K^b-c	-1.78 MJ/m³ (= -2.33 meV/cell)
Magnetic anisotropy constant, K^b-a	-1.74 MJ/m³ (= -2.27 meV/cell)
Magnetic easy axis	a
Magnetic hardness parameter, κ	0.18

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	N	2a	0.000000	0.546240	0.891730	-0.00	.	.
2	N	2a	0.500000	0.453760	0.391730	-0.00	.	.
3	Co	2a	0.000000	0.749720	0.901630	1.73	.	.
4	Co	2a	0.500000	0.250280	0.401630	1.73	.	.
5	Co	2a	0.000000	0.638960	0.894480	1.43	.	.
6	Co	2a	0.500000	0.361040	0.394480	1.43	.	.
7	Co	2a	0.000000	0.195690	0.904270	1.80	.	.
8	Co	2a	0.500000	0.804310	0.404270	1.80	.	.
9	Co	2a	0.000000	0.859850	0.907420	1.80	.	.
10	Co	2a	0.500000	0.140150	0.407420	1.80	.	.
11	Co	2a	0.000000	0.972390	0.910890	1.79	.	.
12	Co	2a	0.500000	0.027610	0.410890	1.79	.	.
13	Co	2a	0.000000	0.082810	0.909780	1.81	.	.
14	Co	2a	0.500000	0.917190	0.409780	1.81	.	.
15	Co	2a	0.000000	0.305340	0.897380	1.85	.	.
16	Co	2a	0.500000	0.694660	0.397380	1.85	.	.
17	Zr	2a	0.000000	0.441360	0.891940	-0.03	.	.
18	Zr	2a	0.500000	0.558640	0.391940	-0.03	.	.

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	N	2a	2	N	2a	3.01	.
1	N	2a	3	Co	2a	4.63	.
1	N	2a	4	Co	2a	7.06	.
1	N	2a	5	Co	2a	2.11	.
1	N	2a	6	Co	2a	4.73	.
1	N	2a	7	Co	2a	7.98	.
1	N	2a	8	Co	2a	6.24	.
1	N	2a	9	Co	2a	7.14	.
1	N	2a	10	Co	2a	9.48	.
1	N	2a	11	Co	2a	9.70	.
1	N	2a	12	Co	2a	11.15	.
1	N	2a	13	Co	2a	10.55	.
1	N	2a	14	Co	2a	8.70	.
1	N	2a	15	Co	2a	5.48	.
1	N	2a	16	Co	2a	4.00	.
1	N	2a	17	Zr	2a	2.39	.
1	N	2a	18	Zr	2a	2.17	.
2	N	2a	3	Co	2a	7.06	.
2	N	2a	4	Co	2a	4.63	.
2	N	2a	5	Co	2a	4.73	.
2	N	2a	6	Co	2a	2.11	.
2	N	2a	7	Co	2a	6.24	.
2	N	2a	8	Co	2a	7.98	.
2	N	2a	9	Co	2a	9.48	.
2	N	2a	10	Co	2a	7.14	.
2	N	2a	11	Co	2a	11.15	.
2	N	2a	12	Co	2a	9.70	.
2	N	2a	13	Co	2a	8.70	.
2	N	2a	14	Co	2a	10.55	.
2	N	2a	15	Co	2a	4.00	.
2	N	2a	16	Co	2a	5.48	.
2	N	2a	17	Zr	2a	2.17	.
2	N	2a	18	Zr	2a	2.39	.
3	Co	2a	4	Co	2a	11.57	.
3	Co	2a	5	Co	2a	2.52	.
3	Co	2a	6	Co	2a	9.10	.
3	Co	2a	7	Co	2a	10.15	.
3	Co	2a	8	Co	2a	2.48	.
3	Co	2a	9	Co	2a	2.51	.
3	Co	2a	10	Co	2a	9.14	.
3	Co	2a	11	Co	2a	5.07	.
3	Co	2a	12	Co	2a	6.67	.
3	Co	2a	13	Co	2a	7.58	.
3	Co	2a	14	Co	2a	4.37	.
3	Co	2a	15	Co	2a	10.11	.
3	Co	2a	16	Co	2a	2.48	.
3	Co	2a	17	Zr	2a	7.02	.
3	Co	2a	18	Zr	2a	4.84	.
4	Co	2a	5	Co	2a	9.10	.
4	Co	2a	6	Co	2a	2.52	.
4	Co	2a	7	Co	2a	2.48	.
4	Co	2a	8	Co	2a	10.15	.
4	Co	2a	9	Co	2a	9.14	.
4	Co	2a	10	Co	2a	2.51	.
4	Co	2a	11	Co	2a	6.67	.
4	Co	2a	12	Co	2a	5.07	.
4	Co	2a	13	Co	2a	4.37	.
4	Co	2a	14	Co	2a	7.58	.
4	Co	2a	15	Co	2a	2.48	.
4	Co	2a	16	Co	2a	10.11	.
4	Co	2a	17	Zr	2a	4.84	.
4	Co	2a	18	Zr	2a	7.02	.
5	Co	2a	6	Co	2a	6.68	.
5	Co	2a	7	Co	2a	10.09	.
5	Co	2a	8	Co	2a	4.32	.
5	Co	2a	9	Co	2a	5.03	.
5	Co	2a	10	Co	2a	11.55	.
5	Co	2a	11	Co	2a	7.59	.
5	Co	2a	12	Co	2a	9.09	.
5	Co	2a	13	Co	2a	10.10	.
5	Co	2a	14	Co	2a	6.68	.
5	Co	2a	15	Co	2a	7.59	.
5	Co	2a	16	Co	2a	2.49	.
5	Co	2a	17	Zr	2a	4.50	.
5	Co	2a	18	Zr	2a	2.82	.
6	Co	2a	7	Co	2a	4.32	.
6	Co	2a	8	Co	2a	10.09	.
6	Co	2a	9	Co	2a	11.55	.
6	Co	2a	10	Co	2a	5.03	.
6	Co	2a	11	Co	2a	9.09	.
6	Co	2a	12	Co	2a	7.59	.
6	Co	2a	13	Co	2a	6.68	.
6	Co	2a	14	Co	2a	10.10	.
6	Co	2a	15	Co	2a	2.49	.
6	Co	2a	16	Co	2a	7.59	.
6	Co	2a	17	Zr	2a	2.82	.
6	Co	2a	18	Zr	2a	4.50	.
7	Co	2a	8	Co	2a	9.16	.
7	Co	2a	9	Co	2a	7.64	.
7	Co	2a	10	Co	2a	2.49	.
7	Co	2a	11	Co	2a	5.08	.
7	Co	2a	12	Co	2a	4.38	.
7	Co	2a	13	Co	2a	2.57	.
7	Co	2a	14	Co	2a	6.69	.
7	Co	2a	15	Co	2a	2.50	.
7	Co	2a	16	Co	2a	11.55	.
7	Co	2a	17	Zr	2a	5.59	.
7	Co	2a	18	Zr	2a	8.53	.
8	Co	2a	9	Co	2a	2.49	.
8	Co	2a	10	Co	2a	7.64	.
8	Co	2a	11	Co	2a	4.38	.
8	Co	2a	12	Co	2a	5.08	.
8	Co	2a	13	Co	2a	6.69	.
8	Co	2a	14	Co	2a	2.57	.
8	Co	2a	15	Co	2a	11.55	.
8	Co	2a	16	Co	2a	2.50	.
8	Co	2a	17	Zr	2a	8.53	.
8	Co	2a	18	Zr	2a	5.59	.
9	Co	2a	10	Co	2a	6.73	.
9	Co	2a	11	Co	2a	2.56	.
9	Co	2a	12	Co	2a	4.38	.
9	Co	2a	13	Co	2a	5.07	.
9	Co	2a	14	Co	2a	2.51	.
9	Co	2a	15	Co	2a	10.14	.
9	Co	2a	16	Co	2a	4.32	.
9	Co	2a	17	Zr	2a	9.52	.
9	Co	2a	18	Zr	2a	7.17	.
10	Co	2a	11	Co	2a	4.38	.
10	Co	2a	12	Co	2a	2.56	.
10	Co	2a	13	Co	2a	2.51	.
10	Co	2a	14	Co	2a	5.07	.
10	Co	2a	15	Co	2a	4.32	.
10	Co	2a	16	Co	2a	10.14	.
10	Co	2a	17	Zr	2a	7.17	.
10	Co	2a	18	Zr	2a	9.52	.
11	Co	2a	12	Co	2a	2.49	.
11	Co	2a	13	Co	2a	2.51	.
11	Co	2a	14	Co	2a	2.49	.
11	Co	2a	15	Co	2a	7.58	.
11	Co	2a	16	Co	2a	6.67	.
11	Co	2a	17	Zr	2a	10.67	.
11	Co	2a	18	Zr	2a	9.65	.
12	Co	2a	13	Co	2a	2.49	.
12	Co	2a	14	Co	2a	2.51	.
12	Co	2a	15	Co	2a	6.67	.
12	Co	2a	16	Co	2a	7.58	.
12	Co	2a	17	Zr	2a	9.65	.
12	Co	2a	18	Zr	2a	10.67	.
13	Co	2a	14	Co	2a	4.34	.
13	Co	2a	15	Co	2a	5.06	.
13	Co	2a	16	Co	2a	9.08	.
13	Co	2a	17	Zr	2a	8.16	.
13	Co	2a	18	Zr	2a	11.03	.
14	Co	2a	15	Co	2a	9.08	.
14	Co	2a	16	Co	2a	5.06	.
14	Co	2a	17	Zr	2a	11.03	.
14	Co	2a	18	Zr	2a	8.16	.
15	Co	2a	16	Co	2a	9.12	.
15	Co	2a	17	Zr	2a	3.10	.
15	Co	2a	18	Zr	2a	6.15	.
16	Co	2a	17	Zr	2a	6.15	.
16	Co	2a	18	Zr	2a	3.10	.
17	Zr	2a	18	Zr	2a	3.43	.

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) = (20, 2, 20) 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:

ZrCo7N

ID:

MMD-677

Explore database:

Compounds with the same formula: ZrCo7N (4 entries found)

Compounds with the same elements: Zr-Co-N (79 entries found)

Space group:

Crystal system

orthorhombic

Space group number

31

Hermann-Mauguin

Pmn2_1

Hall

P 2ac -2

Point group

mm2

Structure data:

Normalized formula

ZrCo7N

The number of formula units per unit cell

2

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

9

Structure search

AGA search

Lattice parameters:

a (Å)

3.0500

b (Å)

22.7540

c (Å)

3.0270

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

210.073

Density (g/cm3)

8.185

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-241.7 meV/atom

Formation energy above hull

159.0 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: ZrCo7N

4 entries found

Compounds with the same elements: Zr-Co-N

79 entries found

Binary compounds in Zr-Co system

42 entries found

Binary compounds in Zr-N system

17 entries found

Binary compounds in Co-N system

183 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

23.73 μB/cell

Averaged magnetic moment

1.32 μB/atom

Magnetic polarization, Js = μ0Ms

1.32 T (= 1050.4 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

-0.04 MJ/m3 (= -0.06 meV/cell)

Magnetic anisotropy constant, Kb-c

-1.78 MJ/m3 (= -2.33 meV/cell)

Magnetic anisotropy constant, Kb-a

-1.74 MJ/m3 (= -2.27 meV/cell)

ZrCo₇N

Compounds with the same formula: ZrCo₇N (4 entries found)

ZrCo₇N

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: ZrCo₇N

23.73 μ_B/cell

1.32 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.32 T (= 1050.4 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

-0.04 MJ/m³ (= -0.06 meV/cell)

Magnetic anisotropy constant, K^b-c

-1.78 MJ/m³ (= -2.33 meV/cell)

Magnetic anisotropy constant, K^b-a

-1.74 MJ/m³ (= -2.27 meV/cell)