NovoMag Database

Material:

ZrCo₉

ID:

MMD-501

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)	6.7490
b (Å)	6.7010
c (Å)	6.7160
α (deg.)	60.125
β (deg.)	81.687
γ (deg.)	106.619
Volume (Å³)	236.831
Density (g/cm³)	8.717

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-59.1 meV/atom
Formation energy above hull	55.3 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	25.61 μ_B/cell
Averaged magnetic moment	1.28 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.26 T (= 1002.7 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	0.254090	0.620000	0.405790	-0.29	.	.
2	Zr	2i	0.745910	0.380000	0.594210	-0.29	.	.
3	Co	2i	0.344430	0.361290	0.812170	1.50	.	.
4	Co	2i	0.655570	0.638710	0.187830	1.50	.	.
5	Co	2i	0.665370	0.193430	0.326780	1.53	.	.
6	Co	2i	0.334630	0.806570	0.673220	1.53	.	.
7	Co	2i	0.998650	0.629850	0.068120	1.66	.	.
8	Co	2i	0.001350	0.370150	0.931880	1.66	.	.
9	Co	2i	0.006270	0.071790	0.802600	1.58	.	.
10	Co	2i	0.993730	0.928210	0.197400	1.58	.	.
11	Co	2i	0.666630	0.478760	0.934530	1.50	.	.
12	Co	2i	0.333370	0.521240	0.065470	1.50	.	.
13	Co	2i	0.344250	0.968400	0.924300	1.54	.	.
14	Co	2i	0.655750	0.031600	0.075700	1.54	.	.
15	Co	2i	0.668680	0.900660	0.769560	1.50	.	.
16	Co	2i	0.331320	0.099340	0.230440	1.50	.	.
17	Co	2i	0.001600	0.195540	0.372230	1.62	.	.
18	Co	2i	0.998400	0.804460	0.627770	1.62	.	.
19	Co	2i	0.341710	0.224850	0.501920	1.49	.	.
20	Co	2i	0.658290	0.775150	0.498080	1.49	.	.

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	3.08	.
1	Zr	2i	3	Co	2i	2.68	.
1	Zr	2i	4	Co	2i	2.82	.
1	Zr	2i	5	Co	2i	3.77	.
1	Zr	2i	6	Co	2i	2.69	.
1	Zr	2i	7	Co	2i	3.03	.
1	Zr	2i	8	Co	2i	2.99	.
1	Zr	2i	9	Co	2i	2.97	.
1	Zr	2i	10	Co	2i	3.04	.
1	Zr	2i	11	Co	2i	4.43	.
1	Zr	2i	12	Co	2i	2.70	.
1	Zr	2i	13	Co	2i	2.72	.
1	Zr	2i	14	Co	2i	2.79	.
1	Zr	2i	15	Co	2i	3.89	.
1	Zr	2i	16	Co	2i	2.66	.
1	Zr	2i	17	Co	2i	3.00	.
1	Zr	2i	18	Co	2i	3.01	.
1	Zr	2i	19	Co	2i	2.66	.
1	Zr	2i	20	Co	2i	2.90	.
2	Zr	2i	3	Co	2i	2.82	.
2	Zr	2i	4	Co	2i	2.68	.
2	Zr	2i	5	Co	2i	2.69	.
2	Zr	2i	6	Co	2i	3.77	.
2	Zr	2i	7	Co	2i	2.99	.
2	Zr	2i	8	Co	2i	3.03	.
2	Zr	2i	9	Co	2i	3.04	.
2	Zr	2i	10	Co	2i	2.97	.
2	Zr	2i	11	Co	2i	2.70	.
2	Zr	2i	12	Co	2i	4.43	.
2	Zr	2i	13	Co	2i	2.79	.
2	Zr	2i	14	Co	2i	2.72	.
2	Zr	2i	15	Co	2i	2.66	.
2	Zr	2i	16	Co	2i	3.89	.
2	Zr	2i	17	Co	2i	3.01	.
2	Zr	2i	18	Co	2i	3.00	.
2	Zr	2i	19	Co	2i	2.90	.
2	Zr	2i	20	Co	2i	2.66	.
3	Co	2i	4	Co	2i	3.59	.
3	Co	2i	5	Co	2i	4.19	.
3	Co	2i	6	Co	2i	2.67	.
3	Co	2i	7	Co	2i	4.00	.
3	Co	2i	8	Co	2i	2.37	.
3	Co	2i	9	Co	2i	2.57	.
3	Co	2i	10	Co	2i	2.75	.
3	Co	2i	11	Co	2i	2.49	.
3	Co	2i	12	Co	2i	2.42	.
3	Co	2i	13	Co	2i	2.35	.
3	Co	2i	14	Co	2i	3.50	.
3	Co	2i	15	Co	2i	3.49	.
3	Co	2i	16	Co	2i	2.43	.
3	Co	2i	17	Co	2i	3.55	.
3	Co	2i	18	Co	2i	4.12	.
3	Co	2i	19	Co	2i	2.66	.
3	Co	2i	20	Co	2i	2.48	.
4	Co	2i	5	Co	2i	2.67	.
4	Co	2i	6	Co	2i	4.19	.
4	Co	2i	7	Co	2i	2.37	.
4	Co	2i	8	Co	2i	4.00	.
4	Co	2i	9	Co	2i	2.75	.
4	Co	2i	10	Co	2i	2.57	.
4	Co	2i	11	Co	2i	2.42	.
4	Co	2i	12	Co	2i	2.49	.
4	Co	2i	13	Co	2i	3.50	.
4	Co	2i	14	Co	2i	2.35	.
4	Co	2i	15	Co	2i	2.43	.
4	Co	2i	16	Co	2i	3.49	.
4	Co	2i	17	Co	2i	4.12	.
4	Co	2i	18	Co	2i	3.55	.
4	Co	2i	19	Co	2i	2.48	.
4	Co	2i	20	Co	2i	2.66	.
5	Co	2i	6	Co	2i	2.51	.
5	Co	2i	7	Co	2i	2.58	.
5	Co	2i	8	Co	2i	2.68	.
5	Co	2i	9	Co	2i	4.10	.
5	Co	2i	10	Co	2i	3.47	.
5	Co	2i	11	Co	2i	2.36	.
5	Co	2i	12	Co	2i	3.61	.
5	Co	2i	13	Co	2i	3.56	.
5	Co	2i	14	Co	2i	2.42	.
5	Co	2i	15	Co	2i	2.63	.
5	Co	2i	16	Co	2i	2.43	.
5	Co	2i	17	Co	2i	2.33	.
5	Co	2i	18	Co	2i	3.92	.
5	Co	2i	19	Co	2i	2.44	.
5	Co	2i	20	Co	2i	2.42	.
6	Co	2i	7	Co	2i	2.68	.
6	Co	2i	8	Co	2i	2.58	.
6	Co	2i	9	Co	2i	3.47	.
6	Co	2i	10	Co	2i	4.10	.
6	Co	2i	11	Co	2i	3.61	.
6	Co	2i	12	Co	2i	2.36	.
6	Co	2i	13	Co	2i	2.42	.
6	Co	2i	14	Co	2i	3.56	.
6	Co	2i	15	Co	2i	2.43	.
6	Co	2i	16	Co	2i	2.63	.
6	Co	2i	17	Co	2i	3.92	.
6	Co	2i	18	Co	2i	2.33	.
6	Co	2i	19	Co	2i	2.42	.
6	Co	2i	20	Co	2i	2.44	.
7	Co	2i	8	Co	2i	2.34	.
7	Co	2i	9	Co	2i	2.56	.
7	Co	2i	10	Co	2i	2.55	.
7	Co	2i	11	Co	2i	2.65	.
7	Co	2i	12	Co	2i	2.56	.
7	Co	2i	13	Co	2i	2.38	.
7	Co	2i	14	Co	2i	3.99	.
7	Co	2i	15	Co	2i	3.50	.
7	Co	2i	16	Co	2i	4.03	.
7	Co	2i	17	Co	2i	2.60	.
7	Co	2i	18	Co	2i	2.58	.
7	Co	2i	19	Co	2i	3.58	.
7	Co	2i	20	Co	2i	4.09	.
8	Co	2i	9	Co	2i	2.55	.
8	Co	2i	10	Co	2i	2.56	.
8	Co	2i	11	Co	2i	2.56	.
8	Co	2i	12	Co	2i	2.65	.
8	Co	2i	13	Co	2i	3.99	.
8	Co	2i	14	Co	2i	2.38	.
8	Co	2i	15	Co	2i	4.03	.
8	Co	2i	16	Co	2i	3.50	.
8	Co	2i	17	Co	2i	2.58	.
8	Co	2i	18	Co	2i	2.60	.
8	Co	2i	19	Co	2i	4.09	.
8	Co	2i	20	Co	2i	3.58	.
9	Co	2i	10	Co	2i	2.30	.
9	Co	2i	11	Co	2i	3.54	.
9	Co	2i	12	Co	2i	4.08	.
9	Co	2i	13	Co	2i	2.69	.
9	Co	2i	14	Co	2i	2.63	.
9	Co	2i	15	Co	2i	2.34	.
9	Co	2i	16	Co	2i	3.90	.
9	Co	2i	17	Co	2i	2.59	.
9	Co	2i	18	Co	2i	2.58	.
9	Co	2i	19	Co	2i	2.35	.
9	Co	2i	20	Co	2i	4.02	.
10	Co	2i	11	Co	2i	4.08	.
10	Co	2i	12	Co	2i	3.54	.
10	Co	2i	13	Co	2i	2.63	.
10	Co	2i	14	Co	2i	2.69	.
10	Co	2i	15	Co	2i	3.90	.
10	Co	2i	16	Co	2i	2.34	.
10	Co	2i	17	Co	2i	2.58	.
10	Co	2i	18	Co	2i	2.59	.
10	Co	2i	19	Co	2i	4.02	.
10	Co	2i	20	Co	2i	2.35	.
11	Co	2i	12	Co	2i	2.44	.
11	Co	2i	13	Co	2i	3.53	.
11	Co	2i	14	Co	2i	2.63	.
11	Co	2i	15	Co	2i	2.46	.
11	Co	2i	16	Co	2i	2.43	.
11	Co	2i	17	Co	2i	3.96	.
11	Co	2i	18	Co	2i	2.33	.
11	Co	2i	19	Co	2i	3.35	.
11	Co	2i	20	Co	2i	2.62	.
12	Co	2i	13	Co	2i	2.63	.
12	Co	2i	14	Co	2i	3.53	.
12	Co	2i	15	Co	2i	2.43	.
12	Co	2i	16	Co	2i	2.46	.
12	Co	2i	17	Co	2i	2.33	.
12	Co	2i	18	Co	2i	3.96	.
12	Co	2i	19	Co	2i	2.62	.
12	Co	2i	20	Co	2i	3.35	.
13	Co	2i	14	Co	2i	2.48	.
13	Co	2i	15	Co	2i	2.54	.
13	Co	2i	16	Co	2i	2.61	.
13	Co	2i	17	Co	2i	4.10	.
13	Co	2i	18	Co	2i	3.56	.
13	Co	2i	19	Co	2i	2.48	.
13	Co	2i	20	Co	2i	4.23	.
14	Co	2i	15	Co	2i	2.61	.
14	Co	2i	16	Co	2i	2.54	.
14	Co	2i	17	Co	2i	3.56	.
14	Co	2i	18	Co	2i	4.10	.
14	Co	2i	19	Co	2i	4.23	.
14	Co	2i	20	Co	2i	2.48	.
15	Co	2i	16	Co	2i	4.24	.
15	Co	2i	17	Co	2i	2.56	.
15	Co	2i	18	Co	2i	2.66	.
15	Co	2i	19	Co	2i	3.58	.
15	Co	2i	20	Co	2i	2.36	.
16	Co	2i	17	Co	2i	2.66	.
16	Co	2i	18	Co	2i	2.56	.
16	Co	2i	19	Co	2i	2.36	.
16	Co	2i	20	Co	2i	3.58	.
17	Co	2i	18	Co	2i	2.30	.
17	Co	2i	19	Co	2i	2.56	.
17	Co	2i	20	Co	2i	2.71	.
18	Co	2i	19	Co	2i	2.71	.
18	Co	2i	20	Co	2i	2.56	.
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-501

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)

6.7490

b (Å)

6.7010

c (Å)

6.7160

α (deg.)

60.125

β (deg.)

81.687

γ (deg.)

106.619

Volume (Å3)

236.831

Density (g/cm3)

8.717

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-59.1 meV/atom

Formation energy above hull

55.3 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

25.61 μB/cell

Averaged magnetic moment

1.28 μB/atom

Magnetic polarization, Js = μ0Ms

1.26 T (= 1002.7 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

25.61 μ_B/cell

1.28 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.26 T (= 1002.7 emu/cm³)

Curie temperature, T_C