NovoMag Database

Material:

ZrCo₉

ID:

MMD-502

Explore database:

Compounds with the same formula: ZrCo₉ (7 entries found)

Compounds with the same elements: Zr-Co (42 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	ZrCo₉
The number of formula units per unit cell	2
The total number of atoms per unit cell	20
The number of inequivalent sites per unit cell	10
Structure search	AGA search

Lattice parameters:

a (Å)	6.7189
b (Å)	6.7130
c (Å)	6.2540
α (deg.)	81.015
β (deg.)	76.574
γ (deg.)	60.119
Volume (Å³)	237.622
Density (g/cm³)	8.688

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-58.4 meV/atom
Formation energy above hull	56.0 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: ZrCo₉	7 entries found
Compounds with the same elements: Zr-Co	42 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	25.46 μ_B/cell
Averaged magnetic moment	1.27 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 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	Zr	2i	0.946740	0.487470	0.756690	-0.30	.	.
2	Zr	2i	0.053260	0.512530	0.243310	-0.30	.	.
3	Co	2i	0.567160	0.803110	0.497290	1.64	.	.
4	Co	2i	0.432840	0.196890	0.502710	1.64	.	.
5	Co	2i	0.929600	0.207690	0.158760	1.48	.	.
6	Co	2i	0.070400	0.792310	0.841240	1.48	.	.
7	Co	2i	0.480920	0.626410	0.835130	1.55	.	.
8	Co	2i	0.519080	0.373590	0.164870	1.55	.	.
9	Co	2i	0.126740	0.069100	0.501530	1.63	.	.
10	Co	2i	0.873260	0.930900	0.498470	1.63	.	.
11	Co	2i	0.698230	0.374490	0.493940	1.60	.	.
12	Co	2i	0.301770	0.625510	0.506060	1.60	.	.
13	Co	2i	0.364170	0.079200	0.166370	1.51	.	.
14	Co	2i	0.635830	0.920800	0.833630	1.51	.	.
15	Co	2i	0.792680	0.181750	0.832990	1.49	.	.
16	Co	2i	0.207320	0.818250	0.167010	1.49	.	.
17	Co	2i	0.375580	0.341800	0.843420	1.47	.	.
18	Co	2i	0.624420	0.658200	0.156580	1.47	.	.
19	Co	2i	0.758780	0.956000	0.164550	1.51	.	.
20	Co	2i	0.241220	0.044000	0.835450	1.51	.	.

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	Zr	2i	2	Zr	2i	3.12	.
1	Zr	2i	3	Co	2i	3.01	.
1	Zr	2i	4	Co	2i	3.03	.
1	Zr	2i	5	Co	2i	2.91	.
1	Zr	2i	6	Co	2i	2.72	.
1	Zr	2i	7	Co	2i	2.73	.
1	Zr	2i	8	Co	2i	3.68	.
1	Zr	2i	9	Co	2i	3.00	.
1	Zr	2i	10	Co	2i	3.02	.
1	Zr	2i	11	Co	2i	3.00	.
1	Zr	2i	12	Co	2i	3.00	.
1	Zr	2i	13	Co	2i	3.93	.
1	Zr	2i	14	Co	2i	2.64	.
1	Zr	2i	15	Co	2i	2.66	.
1	Zr	2i	16	Co	2i	4.46	.
1	Zr	2i	17	Co	2i	2.70	.
1	Zr	2i	18	Co	2i	2.86	.
1	Zr	2i	19	Co	2i	3.88	.
1	Zr	2i	20	Co	2i	2.67	.
2	Zr	2i	3	Co	2i	3.03	.
2	Zr	2i	4	Co	2i	3.01	.
2	Zr	2i	5	Co	2i	2.72	.
2	Zr	2i	6	Co	2i	2.91	.
2	Zr	2i	7	Co	2i	3.68	.
2	Zr	2i	8	Co	2i	2.73	.
2	Zr	2i	9	Co	2i	3.02	.
2	Zr	2i	10	Co	2i	3.00	.
2	Zr	2i	11	Co	2i	3.00	.
2	Zr	2i	12	Co	2i	3.00	.
2	Zr	2i	13	Co	2i	2.64	.
2	Zr	2i	14	Co	2i	3.93	.
2	Zr	2i	15	Co	2i	4.46	.
2	Zr	2i	16	Co	2i	2.66	.
2	Zr	2i	17	Co	2i	2.86	.
2	Zr	2i	18	Co	2i	2.70	.
2	Zr	2i	19	Co	2i	2.67	.
2	Zr	2i	20	Co	2i	3.88	.
3	Co	2i	4	Co	2i	2.33	.
3	Co	2i	5	Co	2i	4.12	.
3	Co	2i	6	Co	2i	3.55	.
3	Co	2i	7	Co	2i	2.35	.
3	Co	2i	8	Co	2i	3.96	.
3	Co	2i	9	Co	2i	2.58	.
3	Co	2i	10	Co	2i	2.59	.
3	Co	2i	11	Co	2i	2.56	.
3	Co	2i	12	Co	2i	2.58	.
3	Co	2i	13	Co	2i	2.68	.
3	Co	2i	14	Co	2i	2.57	.
3	Co	2i	15	Co	2i	4.07	.
3	Co	2i	16	Co	2i	3.48	.
3	Co	2i	17	Co	2i	3.99	.
3	Co	2i	18	Co	2i	2.35	.
3	Co	2i	19	Co	2i	2.54	.
3	Co	2i	20	Co	2i	2.70	.
4	Co	2i	5	Co	2i	3.55	.
4	Co	2i	6	Co	2i	4.12	.
4	Co	2i	7	Co	2i	3.96	.
4	Co	2i	8	Co	2i	2.35	.
4	Co	2i	9	Co	2i	2.59	.
4	Co	2i	10	Co	2i	2.58	.
4	Co	2i	11	Co	2i	2.58	.
4	Co	2i	12	Co	2i	2.56	.
4	Co	2i	13	Co	2i	2.57	.
4	Co	2i	14	Co	2i	2.68	.
4	Co	2i	15	Co	2i	3.48	.
4	Co	2i	16	Co	2i	4.07	.
4	Co	2i	17	Co	2i	2.35	.
4	Co	2i	18	Co	2i	3.99	.
4	Co	2i	19	Co	2i	2.70	.
4	Co	2i	20	Co	2i	2.54	.
5	Co	2i	6	Co	2i	3.29	.
5	Co	2i	7	Co	2i	3.70	.
5	Co	2i	8	Co	2i	2.40	.
5	Co	2i	9	Co	2i	2.59	.
5	Co	2i	10	Co	2i	2.68	.
5	Co	2i	11	Co	2i	2.36	.
5	Co	2i	12	Co	2i	4.03	.
5	Co	2i	13	Co	2i	2.61	.
5	Co	2i	14	Co	2i	4.24	.
5	Co	2i	15	Co	2i	2.48	.
5	Co	2i	16	Co	2i	2.34	.
5	Co	2i	17	Co	2i	3.61	.
5	Co	2i	18	Co	2i	2.68	.
5	Co	2i	19	Co	2i	2.46	.
5	Co	2i	20	Co	2i	2.47	.
6	Co	2i	7	Co	2i	2.40	.
6	Co	2i	8	Co	2i	3.70	.
6	Co	2i	9	Co	2i	2.68	.
6	Co	2i	10	Co	2i	2.59	.
6	Co	2i	11	Co	2i	4.03	.
6	Co	2i	12	Co	2i	2.36	.
6	Co	2i	13	Co	2i	4.24	.
6	Co	2i	14	Co	2i	2.61	.
6	Co	2i	15	Co	2i	2.34	.
6	Co	2i	16	Co	2i	2.48	.
6	Co	2i	17	Co	2i	2.68	.
6	Co	2i	18	Co	2i	3.61	.
6	Co	2i	19	Co	2i	2.47	.
6	Co	2i	20	Co	2i	2.46	.
7	Co	2i	8	Co	2i	2.43	.
7	Co	2i	9	Co	2i	3.49	.
7	Co	2i	10	Co	2i	4.12	.
7	Co	2i	11	Co	2i	2.60	.
7	Co	2i	12	Co	2i	2.62	.
7	Co	2i	13	Co	2i	3.60	.
7	Co	2i	14	Co	2i	2.65	.
7	Co	2i	15	Co	2i	2.66	.
7	Co	2i	16	Co	2i	2.46	.
7	Co	2i	17	Co	2i	2.34	.
7	Co	2i	18	Co	2i	2.50	.
7	Co	2i	19	Co	2i	4.30	.
7	Co	2i	20	Co	2i	2.44	.
8	Co	2i	9	Co	2i	4.12	.
8	Co	2i	10	Co	2i	3.49	.
8	Co	2i	11	Co	2i	2.62	.
8	Co	2i	12	Co	2i	2.60	.
8	Co	2i	13	Co	2i	2.65	.
8	Co	2i	14	Co	2i	3.60	.
8	Co	2i	15	Co	2i	2.46	.
8	Co	2i	16	Co	2i	2.66	.
8	Co	2i	17	Co	2i	2.50	.
8	Co	2i	18	Co	2i	2.34	.
8	Co	2i	19	Co	2i	2.44	.
8	Co	2i	20	Co	2i	4.30	.
9	Co	2i	10	Co	2i	2.31	.
9	Co	2i	11	Co	2i	2.58	.
9	Co	2i	12	Co	2i	2.60	.
9	Co	2i	13	Co	2i	2.34	.
9	Co	2i	14	Co	2i	3.95	.
9	Co	2i	15	Co	2i	2.56	.
9	Co	2i	16	Co	2i	2.68	.
9	Co	2i	17	Co	2i	4.08	.
9	Co	2i	18	Co	2i	3.57	.
9	Co	2i	19	Co	2i	3.99	.
9	Co	2i	20	Co	2i	2.34	.
10	Co	2i	11	Co	2i	2.60	.
10	Co	2i	12	Co	2i	2.58	.
10	Co	2i	13	Co	2i	3.95	.
10	Co	2i	14	Co	2i	2.34	.
10	Co	2i	15	Co	2i	2.68	.
10	Co	2i	16	Co	2i	2.56	.
10	Co	2i	17	Co	2i	3.57	.
10	Co	2i	18	Co	2i	4.08	.
10	Co	2i	19	Co	2i	2.34	.
10	Co	2i	20	Co	2i	3.99	.
11	Co	2i	12	Co	2i	2.33	.
11	Co	2i	13	Co	2i	4.04	.
11	Co	2i	14	Co	2i	3.58	.
11	Co	2i	15	Co	2i	2.35	.
11	Co	2i	16	Co	2i	3.92	.
11	Co	2i	17	Co	2i	2.77	.
11	Co	2i	18	Co	2i	2.57	.
11	Co	2i	19	Co	2i	3.55	.
11	Co	2i	20	Co	2i	4.11	.
12	Co	2i	13	Co	2i	3.58	.
12	Co	2i	14	Co	2i	4.04	.
12	Co	2i	15	Co	2i	3.92	.
12	Co	2i	16	Co	2i	2.35	.
12	Co	2i	17	Co	2i	2.57	.
12	Co	2i	18	Co	2i	2.77	.
12	Co	2i	19	Co	2i	4.11	.
12	Co	2i	20	Co	2i	3.55	.
13	Co	2i	14	Co	2i	2.41	.
13	Co	2i	15	Co	2i	3.44	.
13	Co	2i	16	Co	2i	2.45	.
13	Co	2i	17	Co	2i	2.48	.
13	Co	2i	18	Co	2i	2.48	.
13	Co	2i	19	Co	2i	2.35	.
13	Co	2i	20	Co	2i	2.48	.
14	Co	2i	15	Co	2i	2.45	.
14	Co	2i	16	Co	2i	3.44	.
14	Co	2i	17	Co	2i	2.48	.
14	Co	2i	18	Co	2i	2.48	.
14	Co	2i	19	Co	2i	2.48	.
14	Co	2i	20	Co	2i	2.35	.
15	Co	2i	16	Co	2i	3.52	.
15	Co	2i	17	Co	2i	2.44	.
15	Co	2i	18	Co	2i	3.60	.
15	Co	2i	19	Co	2i	2.41	.
15	Co	2i	20	Co	2i	2.68	.
16	Co	2i	17	Co	2i	3.60	.
16	Co	2i	18	Co	2i	2.44	.
16	Co	2i	19	Co	2i	2.68	.
16	Co	2i	20	Co	2i	2.41	.
17	Co	2i	18	Co	2i	4.18	.
17	Co	2i	19	Co	2i	3.39	.
17	Co	2i	20	Co	2i	2.58	.
18	Co	2i	19	Co	2i	2.58	.
18	Co	2i	20	Co	2i	3.39	.
19	Co	2i	20	Co	2i	3.68	.

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:

ZrCo9

ID:

MMD-502

Explore database:

Compounds with the same formula: ZrCo9 (7 entries found)

Compounds with the same elements: Zr-Co (42 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

ZrCo9

The number of formula units per unit cell

2

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

10

Structure search

AGA search

Lattice parameters:

a (Å)

6.7189

b (Å)

6.7130

c (Å)

6.2540

α (deg.)

81.015

β (deg.)

76.574

γ (deg.)

60.119

Volume (Å3)

237.622

Density (g/cm3)

8.688

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-58.4 meV/atom

Formation energy above hull

56.0 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: ZrCo9

7 entries found

Compounds with the same elements: Zr-Co

42 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

25.46 μB/cell

Averaged magnetic moment

1.27 μB/atom

Magnetic polarization, Js = μ0Ms

1.25 T (= 994.7 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:

Methods:

DFT calculations

LMTO-GF calculations

References:

References

ZrCo₉

Compounds with the same formula: ZrCo₉ (7 entries found)

ZrCo₉

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: ZrCo₉

25.46 μ_B/cell

1.27 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.25 T (= 994.7 emu/cm³)

Curie temperature, T_C