NovoMag Database

Material:

ZrCo₅N

ID:

MMD-670

Explore database:

Compounds with the same formula: ZrCo₅N (3 entries found)

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

Space group:

Crystal system	orthorhombic
Space group number	51
Hermann-Mauguin	Pmma
Hall	-P 2a 2a
Point group	mmm

Structure data:

Normalized formula	ZrCo₅N
The number of formula units per unit cell	2
The total number of atoms per unit cell	14
The number of inequivalent sites per unit cell	5
Structure search	AGA search

Lattice parameters:

a (Å)	4.3200
b (Å)	8.5990
c (Å)	4.4540
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	165.456
Density (g/cm³)	8.027

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-317.9 meV/atom
Formation energy above hull	146.3 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: ZrCo₅N	3 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	15.57 μ_B/cell
Averaged magnetic moment	1.11 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.10 T (= 875.4 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	-0.34 MJ/m³ (= -0.35 meV/cell)
Magnetic anisotropy constant, K^b-c	0.09 MJ/m³ (= 0.10 meV/cell)
Magnetic anisotropy constant, K^b-a	0.43 MJ/m³ (= 0.45 meV/cell)
Magnetic easy axis	a
Magnetic hardness parameter, κ	0.60

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	2e	0.250000	0.000000	0.251840	0.06	.	.
2	N	2e	0.750000	0.000000	0.748160	0.06	.	.
3	Co	4k	0.250000	0.775460	0.182870	1.45	.	.
4	Co	4k	0.750000	0.224540	0.817130	1.45	.	.
5	Co	4k	0.250000	0.224540	0.182870	1.45	.	.
6	Co	4k	0.750000	0.775460	0.817130	1.45	.	.
7	Co	4k	0.250000	0.358030	0.671090	1.73	.	.
8	Co	4k	0.750000	0.641970	0.328910	1.73	.	.
9	Co	4k	0.250000	0.641970	0.671090	1.73	.	.
10	Co	4k	0.750000	0.358030	0.328910	1.73	.	.
11	Co	2f	0.250000	0.500000	0.164740	1.61	.	.
12	Co	2f	0.750000	0.500000	0.835260	1.61	.	.
13	Zr	2e	0.250000	0.000000	0.741910	-0.06	.	.
14	Zr	2e	0.750000	0.000000	0.258090	-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	N	2e	2	N	2e	3.09	.
1	N	2e	3	Co	4k	1.96	.
1	N	2e	4	Co	4k	3.48	.
1	N	2e	5	Co	4k	1.96	.
1	N	2e	6	Co	4k	3.48	.
1	N	2e	7	Co	4k	3.60	.
1	N	2e	8	Co	4k	3.78	.
1	N	2e	9	Co	4k	3.60	.
1	N	2e	10	Co	4k	3.78	.
1	N	2e	11	Co	2f	4.32	.
1	N	2e	12	Co	2f	5.16	.
1	N	2e	13	Zr	2e	2.18	.
1	N	2e	14	Zr	2e	2.16	.
2	N	2e	3	Co	4k	3.48	.
2	N	2e	4	Co	4k	1.96	.
2	N	2e	5	Co	4k	3.48	.
2	N	2e	6	Co	4k	1.96	.
2	N	2e	7	Co	4k	3.78	.
2	N	2e	8	Co	4k	3.60	.
2	N	2e	9	Co	4k	3.78	.
2	N	2e	10	Co	4k	3.60	.
2	N	2e	11	Co	2f	5.16	.
2	N	2e	12	Co	2f	4.32	.
2	N	2e	13	Zr	2e	2.16	.
2	N	2e	14	Zr	2e	2.18	.
3	Co	4k	4	Co	4k	4.72	.
3	Co	4k	5	Co	4k	3.86	.
3	Co	4k	6	Co	4k	2.71	.
3	Co	4k	7	Co	4k	4.20	.
3	Co	4k	8	Co	4k	2.53	.
3	Co	4k	9	Co	4k	2.46	.
3	Co	4k	10	Co	4k	4.24	.
3	Co	4k	11	Co	2f	2.37	.
3	Co	4k	12	Co	2f	3.56	.
3	Co	4k	13	Zr	2e	2.75	.
3	Co	4k	14	Zr	2e	2.92	.
4	Co	4k	5	Co	4k	2.71	.
4	Co	4k	6	Co	4k	3.86	.
4	Co	4k	7	Co	4k	2.53	.
4	Co	4k	8	Co	4k	4.20	.
4	Co	4k	9	Co	4k	4.24	.
4	Co	4k	10	Co	4k	2.46	.
4	Co	4k	11	Co	2f	3.56	.
4	Co	4k	12	Co	2f	2.37	.
4	Co	4k	13	Zr	2e	2.92	.
4	Co	4k	14	Zr	2e	2.75	.
5	Co	4k	6	Co	4k	4.72	.
5	Co	4k	7	Co	4k	2.46	.
5	Co	4k	8	Co	4k	4.24	.
5	Co	4k	9	Co	4k	4.20	.
5	Co	4k	10	Co	4k	2.53	.
5	Co	4k	11	Co	2f	2.37	.
5	Co	4k	12	Co	2f	3.56	.
5	Co	4k	13	Zr	2e	2.75	.
5	Co	4k	14	Zr	2e	2.92	.
6	Co	4k	7	Co	4k	4.24	.
6	Co	4k	8	Co	4k	2.46	.
6	Co	4k	9	Co	4k	2.53	.
6	Co	4k	10	Co	4k	4.20	.
6	Co	4k	11	Co	2f	3.56	.
6	Co	4k	12	Co	2f	2.37	.
6	Co	4k	13	Zr	2e	2.92	.
6	Co	4k	14	Zr	2e	2.75	.
7	Co	4k	8	Co	4k	3.60	.
7	Co	4k	9	Co	4k	2.44	.
7	Co	4k	10	Co	4k	2.64	.
7	Co	4k	11	Co	2f	2.51	.
7	Co	4k	12	Co	2f	2.59	.
7	Co	4k	13	Zr	2e	3.09	.
7	Co	4k	14	Zr	2e	4.19	.
8	Co	4k	9	Co	4k	2.64	.
8	Co	4k	10	Co	4k	2.44	.
8	Co	4k	11	Co	2f	2.59	.
8	Co	4k	12	Co	2f	2.51	.
8	Co	4k	13	Zr	2e	4.19	.
8	Co	4k	14	Zr	2e	3.09	.
9	Co	4k	10	Co	4k	3.60	.
9	Co	4k	11	Co	2f	2.51	.
9	Co	4k	12	Co	2f	2.59	.
9	Co	4k	13	Zr	2e	3.09	.
9	Co	4k	14	Zr	2e	4.19	.
10	Co	4k	11	Co	2f	2.59	.
10	Co	4k	12	Co	2f	2.51	.
10	Co	4k	13	Zr	2e	4.19	.
10	Co	4k	14	Zr	2e	3.09	.
11	Co	2f	12	Co	2f	2.61	.
11	Co	2f	13	Zr	2e	4.69	.
11	Co	2f	14	Zr	2e	4.83	.
12	Co	2f	13	Zr	2e	4.83	.
12	Co	2f	14	Zr	2e	4.69	.
13	Zr	2e	14	Zr	2e	3.05	.

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, 8, 14) 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:

ZrCo5N

ID:

MMD-670

Explore database:

Compounds with the same formula: ZrCo5N (3 entries found)

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

Space group:

Crystal system

orthorhombic

Space group number

51

Hermann-Mauguin

Pmma

Hall

-P 2a 2a

Point group

mmm

Structure data:

Normalized formula

ZrCo5N

The number of formula units per unit cell

2

The total number of atoms per unit cell

14

The number of inequivalent sites per unit cell

5

Structure search

AGA search

Lattice parameters:

a (Å)

4.3200

b (Å)

8.5990

c (Å)

4.4540

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

165.456

Density (g/cm3)

8.027

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-317.9 meV/atom

Formation energy above hull

146.3 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: ZrCo5N

3 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

15.57 μB/cell

Averaged magnetic moment

1.11 μB/atom

Magnetic polarization, Js = μ0Ms

1.10 T (= 875.4 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

-0.34 MJ/m3 (= -0.35 meV/cell)

Magnetic anisotropy constant, Kb-c

0.09 MJ/m3 (= 0.10 meV/cell)

Magnetic anisotropy constant, Kb-a

0.43 MJ/m3 (= 0.45 meV/cell)

ZrCo₅N

Compounds with the same formula: ZrCo₅N (3 entries found)

ZrCo₅N

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: ZrCo₅N

15.57 μ_B/cell

1.11 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.10 T (= 875.4 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

-0.34 MJ/m³ (= -0.35 meV/cell)

Magnetic anisotropy constant, K^b-c

0.09 MJ/m³ (= 0.10 meV/cell)

Magnetic anisotropy constant, K^b-a

0.43 MJ/m³ (= 0.45 meV/cell)