NovoMag Database

Material:

Zr₂Co₁₈N

ID:

MMD-665

Explore database:

Compounds with the same formula: Zr₂Co₁₈N (1 entry found)

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

Space group:

Crystal system	monoclinic
Space group number	6
Hermann-Mauguin	Pm
Hall	P -2y
Point group	m

Structure data:

Normalized formula	Zr₂Co₁₈N
The number of formula units per unit cell	1
The total number of atoms per unit cell	21
The number of inequivalent sites per unit cell	21
Structure search	AGA search

Lattice parameters:

a (Å)	5.0310
b (Å)	4.1220
c (Å)	11.9500
α (deg.)	90.000
β (deg.)	83.085
γ (deg.)	90.000
Volume (Å³)	246.014
Density (g/cm³)	8.486

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-98.3 meV/atom
Formation energy above hull	171.3 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Zr₂Co₁₈N	1 entry 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	26.47 μ_B/cell
Averaged magnetic moment	1.26 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.25 T (= 994.7 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	-0.27 MJ/m³ (= -0.41 meV/cell)
Magnetic anisotropy constant, K^b-c	-0.12 MJ/m³ (= -0.19 meV/cell)
Magnetic anisotropy constant, K^b-a	0.14 MJ/m³ (= 0.22 meV/cell)
Magnetic easy axis	a
Magnetic hardness parameter, κ	0.46

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	1b	0.386220	0.500000	0.746690	0.08	.	.
2	Co	1a	0.218630	0.000000	0.178740	1.66	.	.
3	Co	1b	0.752990	0.500000	0.056540	1.61	.	.
4	Co	1b	0.449820	0.500000	0.238890	1.65	.	.
5	Co	1a	0.628780	0.000000	0.533990	1.40	.	.
6	Co	1a	0.918210	0.000000	0.356890	1.60	.	.
7	Co	1b	0.048380	0.500000	0.878010	1.35	.	.
8	Co	1a	0.718400	0.000000	0.176910	1.67	.	.
9	Co	1a	0.515250	0.000000	0.998640	1.64	.	.
10	Co	1a	0.109770	0.000000	0.537270	1.39	.	.
11	Co	1a	0.025740	0.000000	0.996690	1.61	.	.
12	Co	1a	0.416260	0.000000	0.359760	1.62	.	.
13	Co	1b	0.655220	0.500000	0.416810	1.61	.	.
14	Co	1b	0.354410	0.500000	0.587520	1.08	.	.
15	Co	1b	0.551140	0.500000	0.881650	1.39	.	.
16	Co	1b	0.142910	0.500000	0.419340	1.58	.	.
17	Co	1a	0.807810	0.000000	0.825870	1.14	.	.
18	Co	1b	0.250610	0.500000	0.056370	1.64	.	.
19	Co	1b	0.950530	0.500000	0.236420	1.65	.	.
20	Zr	1b	0.824700	0.500000	0.663040	-0.15	.	.
21	Zr	1a	0.303430	0.000000	0.753230	-0.10	.	.

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	1b	2	Co	1a	5.53	.
1	N	1b	3	Co	1b	4.33	.
1	N	1b	4	Co	1b	5.93	.
1	N	1b	5	Co	1a	3.38	.
1	N	1b	6	Co	1a	5.49	.
1	N	1b	7	Co	1b	2.17	.
1	N	1b	8	Co	1a	5.96	.
1	N	1b	9	Co	1a	3.77	.
1	N	1b	10	Co	1a	3.64	.
1	N	1b	11	Co	1a	3.89	.
1	N	1b	12	Co	1a	5.05	.
1	N	1b	13	Co	1b	4.01	.
1	N	1b	14	Co	1b	1.93	.
1	N	1b	15	Co	1b	1.90	.
1	N	1b	16	Co	1b	4.24	.
1	N	1b	17	Co	1a	3.18	.
1	N	1b	18	Co	1b	3.68	.
1	N	1b	19	Co	1b	6.00	.
1	N	1b	20	Zr	1b	2.31	.
1	N	1b	21	Zr	1a	2.10	.
2	Co	1a	3	Co	1b	3.56	.
2	Co	1a	4	Co	1b	2.51	.
2	Co	1a	5	Co	1a	4.88	.
2	Co	1a	6	Co	1a	2.46	.
2	Co	1a	7	Co	1b	4.32	.
2	Co	1a	8	Co	1a	2.51	.
2	Co	1a	9	Co	1a	2.47	.
2	Co	1a	10	Co	1a	4.25	.
2	Co	1a	11	Co	1a	2.49	.
2	Co	1a	12	Co	1a	2.49	.
2	Co	1a	13	Co	1b	4.29	.
2	Co	1a	14	Co	1b	5.42	.
2	Co	1a	15	Co	1b	4.27	.
2	Co	1a	16	Co	1b	3.52	.
2	Co	1a	17	Co	1a	4.85	.
2	Co	1a	18	Co	1b	2.52	.
2	Co	1a	19	Co	1b	2.51	.
2	Co	1a	20	Zr	1b	6.24	.
2	Co	1a	21	Zr	1a	5.05	.
3	Co	1b	4	Co	1b	2.50	.
3	Co	1b	5	Co	1a	6.03	.
3	Co	1b	6	Co	1a	4.31	.
3	Co	1b	7	Co	1b	2.45	.
3	Co	1b	8	Co	1a	2.51	.
3	Co	1b	9	Co	1a	2.52	.
3	Co	1b	10	Co	1a	6.55	.
3	Co	1b	11	Co	1a	2.53	.
3	Co	1b	12	Co	1a	4.33	.
3	Co	1b	13	Co	1b	4.27	.
3	Co	1b	14	Co	1b	6.04	.
3	Co	1b	15	Co	1b	2.43	.
3	Co	1b	16	Co	1b	4.97	.
3	Co	1b	17	Co	1a	3.43	.
3	Co	1b	18	Co	1b	2.50	.
3	Co	1b	19	Co	1b	2.47	.
3	Co	1b	20	Zr	1b	4.67	.
3	Co	1b	21	Zr	1a	4.76	.
4	Co	1b	5	Co	1a	4.27	.
4	Co	1b	6	Co	1a	3.53	.
4	Co	1b	7	Co	1b	4.95	.
4	Co	1b	8	Co	1a	2.53	.
4	Co	1b	9	Co	1a	3.52	.
4	Co	1b	10	Co	1a	4.29	.
4	Co	1b	11	Co	1a	4.32	.
4	Co	1b	12	Co	1a	2.51	.
4	Co	1b	13	Co	1b	2.47	.
4	Co	1b	14	Co	1b	4.14	.
4	Co	1b	15	Co	1b	4.24	.
4	Co	1b	16	Co	1b	2.50	.
4	Co	1b	17	Co	1a	5.45	.
4	Co	1b	18	Co	1b	2.51	.
4	Co	1b	19	Co	1b	2.52	.
4	Co	1b	20	Zr	1b	5.62	.
4	Co	1b	21	Zr	1a	6.29	.
5	Co	1a	6	Co	1a	2.42	.
5	Co	1a	7	Co	1b	5.18	.
5	Co	1a	8	Co	1a	4.24	.
5	Co	1a	9	Co	1a	5.51	.
5	Co	1a	10	Co	1a	2.42	.
5	Co	1a	11	Co	1a	5.98	.
5	Co	1a	12	Co	1a	2.45	.
5	Co	1a	13	Co	1b	2.49	.
5	Co	1a	14	Co	1b	2.52	.
5	Co	1a	15	Co	1b	4.61	.
5	Co	1a	16	Co	1b	3.46	.
5	Co	1a	17	Co	1a	3.71	.
5	Co	1a	18	Co	1b	6.50	.
5	Co	1a	19	Co	1b	4.26	.
5	Co	1a	20	Zr	1b	2.82	.
5	Co	1a	21	Zr	1a	2.92	.
6	Co	1a	7	Co	1b	6.04	.
6	Co	1a	8	Co	1a	2.48	.
6	Co	1a	9	Co	1a	4.92	.
6	Co	1a	10	Co	1a	2.46	.
6	Co	1a	11	Co	1a	4.27	.
6	Co	1a	12	Co	1a	2.51	.
6	Co	1a	13	Co	1b	2.51	.
6	Co	1a	14	Co	1b	4.24	.
6	Co	1a	15	Co	1b	6.50	.
6	Co	1a	16	Co	1b	2.51	.
6	Co	1a	17	Co	1a	5.56	.
6	Co	1a	18	Co	1b	4.30	.
6	Co	1a	19	Co	1b	2.51	.
6	Co	1a	20	Zr	1b	4.18	.
6	Co	1a	21	Zr	1a	5.33	.
7	Co	1b	8	Co	1a	4.28	.
7	Co	1b	9	Co	1a	3.55	.
7	Co	1b	10	Co	1a	4.54	.
7	Co	1b	11	Co	1a	2.50	.
7	Co	1b	12	Co	1a	6.56	.
7	Co	1b	13	Co	1b	5.97	.
7	Co	1b	14	Co	1b	3.62	.
7	Co	1b	15	Co	1b	2.50	.
7	Co	1b	16	Co	1b	5.44	.
7	Co	1b	17	Co	1a	2.51	.
7	Co	1b	18	Co	1b	2.47	.
7	Co	1b	19	Co	1b	4.25	.
7	Co	1b	20	Zr	1b	2.93	.
7	Co	1b	21	Zr	1a	2.77	.
8	Co	1a	9	Co	1a	2.47	.
8	Co	1a	10	Co	1a	4.95	.
8	Co	1a	11	Co	1a	2.50	.
8	Co	1a	12	Co	1a	2.51	.
8	Co	1a	13	Co	1b	3.51	.
8	Co	1a	14	Co	1b	5.43	.
8	Co	1a	15	Co	1b	4.26	.
8	Co	1a	16	Co	1b	4.32	.
8	Co	1a	17	Co	1a	4.16	.
8	Co	1a	18	Co	1b	3.54	.
8	Co	1a	19	Co	1b	2.51	.
8	Co	1a	20	Zr	1b	6.25	.
8	Co	1a	21	Zr	1a	5.54	.
9	Co	1a	10	Co	1a	5.95	.
9	Co	1a	11	Co	1a	2.47	.
9	Co	1a	12	Co	1a	4.28	.
9	Co	1a	13	Co	1b	5.53	.
9	Co	1a	14	Co	1b	5.48	.
9	Co	1a	15	Co	1b	2.48	.
9	Co	1a	16	Co	1b	5.55	.
9	Co	1a	17	Co	1a	2.39	.
9	Co	1a	18	Co	1b	2.51	.
9	Co	1a	19	Co	1b	4.30	.
9	Co	1a	20	Zr	1b	4.61	.
9	Co	1a	21	Zr	1a	3.24	.
10	Co	1a	11	Co	1a	5.46	.
10	Co	1a	12	Co	1a	2.47	.
10	Co	1a	13	Co	1b	3.51	.
10	Co	1a	14	Co	1b	2.51	.
10	Co	1a	15	Co	1b	5.13	.
10	Co	1a	16	Co	1b	2.49	.
10	Co	1a	17	Co	1a	3.60	.
10	Co	1a	18	Co	1b	6.07	.
10	Co	1a	19	Co	1b	4.30	.
10	Co	1a	20	Zr	1b	2.84	.
10	Co	1a	21	Zr	1a	2.87	.
11	Co	1a	12	Co	1a	4.97	.
11	Co	1a	13	Co	1b	5.54	.
11	Co	1a	14	Co	1b	5.38	.
11	Co	1a	15	Co	1b	3.50	.
11	Co	1a	16	Co	1b	5.55	.
11	Co	1a	17	Co	1a	2.43	.
11	Co	1a	18	Co	1b	2.50	.
11	Co	1a	19	Co	1b	3.51	.
11	Co	1a	20	Zr	1b	4.71	.
11	Co	1a	21	Zr	1a	3.07	.
12	Co	1a	13	Co	1b	2.52	.
12	Co	1a	14	Co	1b	3.40	.
12	Co	1a	15	Co	1b	6.03	.
12	Co	1a	16	Co	1b	2.53	.
12	Co	1a	17	Co	1a	6.02	.
12	Co	1a	18	Co	1b	4.34	.
12	Co	1a	19	Co	1b	3.56	.
12	Co	1a	20	Zr	1b	4.84	.
12	Co	1a	21	Zr	1a	4.67	.
13	Co	1b	14	Co	1b	2.39	.
13	Co	1b	15	Co	1b	5.52	.
13	Co	1b	16	Co	1b	2.46	.
13	Co	1b	17	Co	1a	5.44	.
13	Co	1b	18	Co	1b	4.94	.
13	Co	1b	19	Co	1b	2.47	.
13	Co	1b	20	Zr	1b	3.16	.
13	Co	1b	21	Zr	1a	4.67	.
14	Co	1b	15	Co	1b	3.76	.
14	Co	1b	16	Co	1b	2.38	.
14	Co	1b	17	Co	1a	4.25	.
14	Co	1b	18	Co	1b	5.56	.
14	Co	1b	19	Co	1b	4.85	.
14	Co	1b	20	Zr	1b	2.63	.
14	Co	1b	21	Zr	1a	2.85	.
15	Co	1b	16	Co	1b	5.95	.
15	Co	1b	17	Co	1a	2.48	.
15	Co	1b	18	Co	1b	2.43	.
15	Co	1b	19	Co	1b	4.90	.
15	Co	1b	20	Zr	1b	2.80	.
15	Co	1b	21	Zr	1a	2.94	.
16	Co	1b	17	Co	1a	5.36	.
16	Co	1b	18	Co	1b	4.31	.
16	Co	1b	19	Co	1b	2.49	.
16	Co	1b	20	Zr	1b	3.15	.
16	Co	1b	21	Zr	1a	4.65	.
17	Co	1a	18	Co	1b	4.22	.
17	Co	1a	19	Co	1b	5.45	.
17	Co	1a	20	Zr	1b	2.83	.
17	Co	1a	21	Zr	1a	2.54	.
18	Co	1b	19	Co	1b	2.48	.
18	Co	1b	20	Zr	1b	5.21	.
18	Co	1b	21	Zr	1a	4.15	.
19	Co	1b	20	Zr	1b	5.06	.
19	Co	1b	21	Zr	1a	6.19	.
20	Zr	1b	21	Zr	1a	3.41	.

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) = (10, 12, 4) 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:

Zr2Co18N

ID:

MMD-665

Explore database:

Compounds with the same formula: Zr2Co18N (1 entry found)

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

Space group:

Crystal system

monoclinic

Space group number

6

Hermann-Mauguin

Pm

Hall

P -2y

Point group

m

Structure data:

Normalized formula

Zr2Co18N

The number of formula units per unit cell

1

The total number of atoms per unit cell

21

The number of inequivalent sites per unit cell

21

Structure search

AGA search

Lattice parameters:

a (Å)

5.0310

b (Å)

4.1220

c (Å)

11.9500

α (deg.)

90.000

β (deg.)

83.085

γ (deg.)

90.000

Volume (Å3)

246.014

Density (g/cm3)

8.486

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-98.3 meV/atom

Formation energy above hull

171.3 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Zr2Co18N

1 entry 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

26.47 μB/cell

Averaged magnetic moment

1.26 μB/atom

Magnetic polarization, Js = μ0Ms

1.25 T (= 994.7 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

-0.27 MJ/m3 (= -0.41 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.12 MJ/m3 (= -0.19 meV/cell)

Magnetic anisotropy constant, Kb-a

0.14 MJ/m3 (= 0.22 meV/cell)

Zr₂Co₁₈N

Compounds with the same formula: Zr₂Co₁₈N (1 entry found)

Zr₂Co₁₈N

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Zr₂Co₁₈N

26.47 μ_B/cell

1.26 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.25 T (= 994.7 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

-0.27 MJ/m³ (= -0.41 meV/cell)

Magnetic anisotropy constant, K^b-c

-0.12 MJ/m³ (= -0.19 meV/cell)

Magnetic anisotropy constant, K^b-a

0.14 MJ/m³ (= 0.22 meV/cell)