NovoMag Database

Material:

Zr₂Co₁₆N

ID:

MMD-661

Explore database:

Compounds with the same formula: Zr₂Co₁₆N (1 entry found)

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

Space group:

Crystal system	triclinic
Space group number	2
Hermann-Mauguin	P-1
Hall	-P 1
Point group	-1

Structure data:

Normalized formula	Zr₂Co₁₆N
The number of formula units per unit cell	1
The total number of atoms per unit cell	19
The number of inequivalent sites per unit cell	11
Structure search	AGA search

Lattice parameters:

a (Å)	8.4760
b (Å)	5.9440
c (Å)	4.7430
α (deg.)	104.304
β (deg.)	98.864
γ (deg.)	75.909
Volume (Å³)	223.459
Density (g/cm³)	8.467

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-110.2 meV/atom
Formation energy above hull	138.1 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Zr₂Co₁₆N	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	22.11 μ_B/cell
Averaged magnetic moment	1.16 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.15 T (= 915.1 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	N	1a	0.000000	0.000000	0.000000	0.04	.	.
2	Co	2i	0.233540	0.505780	0.259950	1.64	.	.
3	Co	2i	0.766460	0.494220	0.740050	1.64	.	.
4	Co	2i	0.833040	0.203090	0.211930	0.96	.	.
5	Co	2i	0.166960	0.796910	0.788070	0.96	.	.
6	Co	2i	0.705440	0.603850	0.273540	1.43	.	.
7	Co	2i	0.294560	0.396150	0.726460	1.43	.	.
8	Co	2i	0.050580	0.287170	0.926180	1.19	.	.
9	Co	2i	0.949420	0.712830	0.073820	1.19	.	.
10	Co	1e	0.000000	0.500000	0.500000	1.54	.	.
11	Co	2i	0.636420	0.909900	0.018380	1.55	.	.
12	Co	2i	0.363580	0.090100	0.981620	1.55	.	.
13	Co	2i	0.581180	0.314940	0.881010	1.55	.	.
14	Co	2i	0.418820	0.685060	0.118990	1.55	.	.
15	Co	2i	0.453550	0.681460	0.645540	1.57	.	.
16	Co	2i	0.546450	0.318540	0.354460	1.57	.	.
17	Co	1f	0.500000	-0.000000	0.500000	1.45	.	.
18	Zr	2i	0.824120	0.970540	0.612160	-0.14	.	.
19	Zr	2i	0.175880	0.029460	0.387840	-0.14	.	.

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	1a	2	Co	2i	3.50	.
1	N	1a	3	Co	2i	3.50	.
1	N	1a	4	Co	2i	1.86	.
1	N	1a	5	Co	2i	1.86	.
1	N	1a	6	Co	2i	3.89	.
1	N	1a	7	Co	2i	3.89	.
1	N	1a	8	Co	2i	1.98	.
1	N	1a	9	Co	2i	1.98	.
1	N	1a	10	Co	1e	3.31	.
1	N	1a	11	Co	2i	3.27	.
1	N	1a	12	Co	2i	3.27	.
1	N	1a	13	Co	2i	3.62	.
1	N	1a	14	Co	2i	3.62	.
1	N	1a	15	Co	2i	4.25	.
1	N	1a	16	Co	2i	4.25	.
1	N	1a	17	Co	1f	4.53	.
1	N	1a	18	Zr	2i	2.18	.
1	N	1a	19	Zr	2i	2.18	.
2	Co	2i	3	Co	2i	4.34	.
2	Co	2i	4	Co	2i	4.16	.
2	Co	2i	5	Co	2i	2.72	.
2	Co	2i	6	Co	2i	4.17	.
2	Co	2i	7	Co	2i	2.40	.
2	Co	2i	8	Co	2i	2.41	.
2	Co	2i	9	Co	2i	2.56	.
2	Co	2i	10	Co	1e	2.44	.
2	Co	2i	11	Co	2i	4.34	.
2	Co	2i	12	Co	2i	2.56	.
2	Co	2i	13	Co	2i	3.49	.
2	Co	2i	14	Co	2i	2.35	.
2	Co	2i	15	Co	2i	2.62	.
2	Co	2i	16	Co	2i	2.63	.
2	Co	2i	17	Co	1f	3.61	.
2	Co	2i	18	Zr	2i	4.16	.
2	Co	2i	19	Zr	2i	2.95	.
3	Co	2i	4	Co	2i	2.72	.
3	Co	2i	5	Co	2i	4.16	.
3	Co	2i	6	Co	2i	2.40	.
3	Co	2i	7	Co	2i	4.17	.
3	Co	2i	8	Co	2i	2.56	.
3	Co	2i	9	Co	2i	2.41	.
3	Co	2i	10	Co	1e	2.44	.
3	Co	2i	11	Co	2i	2.56	.
3	Co	2i	12	Co	2i	4.34	.
3	Co	2i	13	Co	2i	2.35	.
3	Co	2i	14	Co	2i	3.49	.
3	Co	2i	15	Co	2i	2.63	.
3	Co	2i	16	Co	2i	2.62	.
3	Co	2i	17	Co	1f	3.61	.
3	Co	2i	18	Zr	2i	2.95	.
3	Co	2i	19	Zr	2i	4.16	.
4	Co	2i	5	Co	2i	3.73	.
4	Co	2i	6	Co	2i	2.33	.
4	Co	2i	7	Co	2i	4.52	.
4	Co	2i	8	Co	2i	2.65	.
4	Co	2i	9	Co	2i	2.78	.
4	Co	2i	10	Co	1e	2.53	.
4	Co	2i	11	Co	2i	2.61	.
4	Co	2i	12	Co	2i	4.13	.
4	Co	2i	13	Co	2i	2.50	.
4	Co	2i	14	Co	2i	4.00	.
4	Co	2i	15	Co	2i	4.17	.
4	Co	2i	16	Co	2i	2.51	.
4	Co	2i	17	Co	1f	3.87	.
4	Co	2i	18	Zr	2i	2.63	.
4	Co	2i	19	Zr	2i	2.90	.
5	Co	2i	6	Co	2i	4.52	.
5	Co	2i	7	Co	2i	2.33	.
5	Co	2i	8	Co	2i	2.78	.
5	Co	2i	9	Co	2i	2.65	.
5	Co	2i	10	Co	1e	2.53	.
5	Co	2i	11	Co	2i	4.13	.
5	Co	2i	12	Co	2i	2.61	.
5	Co	2i	13	Co	2i	4.00	.
5	Co	2i	14	Co	2i	2.50	.
5	Co	2i	15	Co	2i	2.51	.
5	Co	2i	16	Co	2i	4.17	.
5	Co	2i	17	Co	1f	3.87	.
5	Co	2i	18	Zr	2i	2.90	.
5	Co	2i	19	Zr	2i	2.63	.
6	Co	2i	7	Co	2i	4.26	.
6	Co	2i	8	Co	2i	3.48	.
6	Co	2i	9	Co	2i	2.67	.
6	Co	2i	10	Co	1e	2.55	.
6	Co	2i	11	Co	2i	2.34	.
6	Co	2i	12	Co	2i	3.92	.
6	Co	2i	13	Co	2i	2.49	.
6	Co	2i	14	Co	2i	2.39	.
6	Co	2i	15	Co	2i	2.86	.
6	Co	2i	16	Co	2i	2.54	.
6	Co	2i	17	Co	1f	2.66	.
6	Co	2i	18	Zr	2i	2.68	.
6	Co	2i	19	Zr	2i	4.62	.
7	Co	2i	8	Co	2i	2.67	.
7	Co	2i	9	Co	2i	3.48	.
7	Co	2i	10	Co	1e	2.55	.
7	Co	2i	11	Co	2i	3.92	.
7	Co	2i	12	Co	2i	2.34	.
7	Co	2i	13	Co	2i	2.39	.
7	Co	2i	14	Co	2i	2.49	.
7	Co	2i	15	Co	2i	2.54	.
7	Co	2i	16	Co	2i	2.86	.
7	Co	2i	17	Co	1f	2.66	.
7	Co	2i	18	Zr	2i	4.62	.
7	Co	2i	19	Zr	2i	2.68	.
8	Co	2i	9	Co	2i	2.42	.
8	Co	2i	10	Co	1e	2.57	.
8	Co	2i	11	Co	2i	4.42	.
8	Co	2i	12	Co	2i	2.63	.
8	Co	2i	13	Co	2i	3.92	.
8	Co	2i	14	Co	2i	4.22	.
8	Co	2i	15	Co	2i	4.41	.
8	Co	2i	16	Co	2i	4.40	.
8	Co	2i	17	Co	1f	4.36	.
8	Co	2i	18	Zr	2i	2.99	.
8	Co	2i	19	Zr	2i	2.85	.
9	Co	2i	10	Co	1e	2.57	.
9	Co	2i	11	Co	2i	2.63	.
9	Co	2i	12	Co	2i	4.42	.
9	Co	2i	13	Co	2i	4.22	.
9	Co	2i	14	Co	2i	3.92	.
9	Co	2i	15	Co	2i	4.40	.
9	Co	2i	16	Co	2i	4.41	.
9	Co	2i	17	Co	1f	4.36	.
9	Co	2i	18	Zr	2i	2.85	.
9	Co	2i	19	Zr	2i	2.99	.
10	Co	1e	11	Co	2i	4.15	.
10	Co	1e	12	Co	2i	4.15	.
10	Co	1e	13	Co	2i	4.42	.
10	Co	1e	14	Co	2i	4.42	.
10	Co	1e	15	Co	2i	4.15	.
10	Co	1e	16	Co	2i	4.15	.
10	Co	1e	17	Co	1f	4.55	.
10	Co	1e	18	Zr	2i	2.79	.
10	Co	1e	19	Zr	2i	2.79	.
11	Co	2i	12	Co	2i	2.30	.
11	Co	2i	13	Co	2i	2.56	.
11	Co	2i	14	Co	2i	2.68	.
11	Co	2i	15	Co	2i	2.52	.
11	Co	2i	16	Co	2i	2.57	.
11	Co	2i	17	Co	1f	2.60	.
11	Co	2i	18	Zr	2i	2.82	.
11	Co	2i	19	Zr	2i	4.35	.
12	Co	2i	13	Co	2i	2.68	.
12	Co	2i	14	Co	2i	2.56	.
12	Co	2i	15	Co	2i	2.57	.
12	Co	2i	16	Co	2i	2.52	.
12	Co	2i	17	Co	1f	2.60	.
12	Co	2i	18	Zr	2i	4.35	.
12	Co	2i	19	Zr	2i	2.82	.
13	Co	2i	14	Co	2i	2.41	.
13	Co	2i	15	Co	2i	2.62	.
13	Co	2i	16	Co	2i	2.30	.
13	Co	2i	17	Co	1f	2.41	.
13	Co	2i	18	Zr	2i	2.74	.
13	Co	2i	19	Zr	2i	4.31	.
14	Co	2i	15	Co	2i	2.30	.
14	Co	2i	16	Co	2i	2.62	.
14	Co	2i	17	Co	1f	2.41	.
14	Co	2i	18	Zr	2i	4.31	.
14	Co	2i	19	Zr	2i	2.74	.
15	Co	2i	16	Co	2i	2.28	.
15	Co	2i	17	Co	1f	2.30	.
15	Co	2i	18	Zr	2i	3.97	.
15	Co	2i	19	Zr	2i	3.05	.
16	Co	2i	17	Co	1f	2.30	.
16	Co	2i	18	Zr	2i	3.05	.
16	Co	2i	19	Zr	2i	3.97	.
17	Co	1f	18	Zr	2i	2.69	.
17	Co	1f	19	Zr	2i	2.69	.
18	Zr	2i	19	Zr	2i	3.44	.

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)

LMTO-GF calculations

k-point grid: (kx, ky, kz) =
energy mesh: 41 points on an elliptical contour
package: Questaal (v7)

Material:

Zr2Co16N

ID:

MMD-661

Explore database:

Compounds with the same formula: Zr2Co16N (1 entry found)

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

Space group:

Crystal system

triclinic

Space group number

2

Hermann-Mauguin

P-1

Hall

-P 1

Point group

-1

Structure data:

Normalized formula

Zr2Co16N

The number of formula units per unit cell

1

The total number of atoms per unit cell

19

The number of inequivalent sites per unit cell

11

Structure search

AGA search

Lattice parameters:

a (Å)

8.4760

b (Å)

5.9440

c (Å)

4.7430

α (deg.)

104.304

β (deg.)

98.864

γ (deg.)

75.909

Volume (Å3)

223.459

Density (g/cm3)

8.467

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-110.2 meV/atom

Formation energy above hull

138.1 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Zr2Co16N

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

22.11 μB/cell

Averaged magnetic moment

1.16 μB/atom

Magnetic polarization, Js = μ0Ms

1.15 T (= 915.1 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:

Zr₂Co₁₆N

Compounds with the same formula: Zr₂Co₁₆N (1 entry found)

Zr₂Co₁₆N

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Zr₂Co₁₆N

22.11 μ_B/cell

1.16 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.15 T (= 915.1 emu/cm³)

Curie temperature, T_C