NovoMag Database

Material:

Zr₃Fe

ID:

MMD-1218

Explore database:

Compounds with the same formula: Zr₃Fe (1 entry found)

Compounds with the same elements: Zr-Fe (7 entries found)

Space group:

Crystal system	orthorhombic
Space group number	63
Hermann-Mauguin	Cmcm
Hall	-C 2c 2
Point group	mmm

Structure data:

Normalized formula	Zr₃Fe
The number of formula units per unit cell	4
The total number of atoms per unit cell	16
The number of inequivalent sites per unit cell	3
Structure search	MP

Lattice parameters:

a (Å)	3.2971
b (Å)	10.9073
c (Å)	8.9383
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	321.440
Density (g/cm³)	6.809

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-132.6 meV/atom
Formation energy above hull	0 meV, (stable)

Phase diagram:

Related structures:

Compounds with the same formula: Zr₃Fe	1 entry found
Compounds with the same elements: Zr-Fe	7 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	0.09 μ_B/cell
Averaged magnetic moment	0.01 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.00 T (= 0.0 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	4c	0.000000	0.421049	0.750000	-0.00	.	.
2	Zr	4c	0.500000	0.078951	0.250000	-0.00	.	.
3	Zr	4c	0.000000	0.137816	0.940229	-0.00	.	.
4	Zr	4c	0.500000	0.362184	0.059771	-0.00	.	.
5	Zr	8f	0.500000	0.362184	0.440229	-0.00	.	.
6	Zr	8f	0.000000	0.137816	0.559771	-0.00	.	.
7	Zr	8f	0.500000	0.921049	0.750000	-0.00	.	.
8	Zr	8f	0.000000	0.578951	0.250000	-0.00	.	.
9	Zr	8f	0.500000	0.637816	0.940229	-0.00	.	.
10	Zr	8f	0.000000	0.862184	0.059771	-0.00	.	.
11	Zr	8f	0.000000	0.862184	0.440229	-0.00	.	.
12	Zr	8f	0.500000	0.637816	0.559771	-0.00	.	.
13	Fe	4c	0.500000	0.232250	0.750000	0.03	.	.
14	Fe	4c	0.000000	0.267750	0.250000	0.03	.	.
15	Fe	4c	0.000000	0.732250	0.750000	0.03	.	.
16	Fe	4c	0.500000	0.767750	0.250000	0.03	.	.

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	4c	2	Zr	4c	6.05	.
1	Zr	4c	3	Zr	4c	3.53	.
1	Zr	4c	4	Zr	4c	3.29	.
1	Zr	4c	5	Zr	8f	3.29	.
1	Zr	4c	6	Zr	8f	3.53	.
1	Zr	4c	7	Zr	8f	5.70	.
1	Zr	4c	8	Zr	8f	4.79	.
1	Zr	4c	9	Zr	8f	3.35	.
1	Zr	4c	10	Zr	8f	5.55	.
1	Zr	4c	11	Zr	8f	5.55	.
1	Zr	4c	12	Zr	8f	3.35	.
1	Zr	4c	13	Fe	4c	2.64	.
1	Zr	4c	14	Fe	4c	4.77	.
1	Zr	4c	15	Fe	4c	3.39	.
1	Zr	4c	16	Fe	4c	6.08	.
2	Zr	4c	3	Zr	4c	3.29	.
2	Zr	4c	4	Zr	4c	3.53	.
2	Zr	4c	5	Zr	8f	3.53	.
2	Zr	4c	6	Zr	8f	3.29	.
2	Zr	4c	7	Zr	8f	4.79	.
2	Zr	4c	8	Zr	8f	5.70	.
2	Zr	4c	9	Zr	8f	5.55	.
2	Zr	4c	10	Zr	8f	3.35	.
2	Zr	4c	11	Zr	8f	3.35	.
2	Zr	4c	12	Zr	8f	5.55	.
2	Zr	4c	13	Fe	4c	4.77	.
2	Zr	4c	14	Fe	4c	2.64	.
2	Zr	4c	15	Fe	4c	6.08	.
2	Zr	4c	16	Fe	4c	3.39	.
3	Zr	4c	4	Zr	4c	3.14	.
3	Zr	4c	5	Zr	8f	5.36	.
3	Zr	4c	6	Zr	8f	3.40	.
3	Zr	4c	7	Zr	8f	3.35	.
3	Zr	4c	8	Zr	8f	5.55	.
3	Zr	4c	9	Zr	8f	5.70	.
3	Zr	4c	10	Zr	8f	3.19	.
3	Zr	4c	11	Zr	8f	5.39	.
3	Zr	4c	12	Zr	8f	6.64	.
3	Zr	4c	13	Fe	4c	2.58	.
3	Zr	4c	14	Fe	4c	3.11	.
3	Zr	4c	15	Fe	4c	4.74	.
3	Zr	4c	16	Fe	4c	5.16	.
4	Zr	4c	5	Zr	8f	3.40	.
4	Zr	4c	6	Zr	8f	5.36	.
4	Zr	4c	7	Zr	8f	5.55	.
4	Zr	4c	8	Zr	8f	3.35	.
4	Zr	4c	9	Zr	8f	3.19	.
4	Zr	4c	10	Zr	8f	5.70	.
4	Zr	4c	11	Zr	8f	6.64	.
4	Zr	4c	12	Zr	8f	5.39	.
4	Zr	4c	13	Fe	4c	3.11	.
4	Zr	4c	14	Fe	4c	2.58	.
4	Zr	4c	15	Fe	4c	5.16	.
4	Zr	4c	16	Fe	4c	4.74	.
5	Zr	8f	6	Zr	8f	3.14	.
5	Zr	8f	7	Zr	8f	5.55	.
5	Zr	8f	8	Zr	8f	3.35	.
5	Zr	8f	9	Zr	8f	5.39	.
5	Zr	8f	10	Zr	8f	6.64	.
5	Zr	8f	11	Zr	8f	5.70	.
5	Zr	8f	12	Zr	8f	3.19	.
5	Zr	8f	13	Fe	4c	3.11	.
5	Zr	8f	14	Fe	4c	2.58	.
5	Zr	8f	15	Fe	4c	5.16	.
5	Zr	8f	16	Fe	4c	4.74	.
6	Zr	8f	7	Zr	8f	3.35	.
6	Zr	8f	8	Zr	8f	5.55	.
6	Zr	8f	9	Zr	8f	6.64	.
6	Zr	8f	10	Zr	8f	5.39	.
6	Zr	8f	11	Zr	8f	3.19	.
6	Zr	8f	12	Zr	8f	5.70	.
6	Zr	8f	13	Fe	4c	2.58	.
6	Zr	8f	14	Fe	4c	3.11	.
6	Zr	8f	15	Fe	4c	4.74	.
6	Zr	8f	16	Fe	4c	5.16	.
7	Zr	8f	8	Zr	8f	6.05	.
7	Zr	8f	9	Zr	8f	3.53	.
7	Zr	8f	10	Zr	8f	3.29	.
7	Zr	8f	11	Zr	8f	3.29	.
7	Zr	8f	12	Zr	8f	3.53	.
7	Zr	8f	13	Fe	4c	3.39	.
7	Zr	8f	14	Fe	4c	6.08	.
7	Zr	8f	15	Fe	4c	2.64	.
7	Zr	8f	16	Fe	4c	4.77	.
8	Zr	8f	9	Zr	8f	3.29	.
8	Zr	8f	10	Zr	8f	3.53	.
8	Zr	8f	11	Zr	8f	3.53	.
8	Zr	8f	12	Zr	8f	3.29	.
8	Zr	8f	13	Fe	4c	6.08	.
8	Zr	8f	14	Fe	4c	3.39	.
8	Zr	8f	15	Fe	4c	4.77	.
8	Zr	8f	16	Fe	4c	2.64	.
9	Zr	8f	10	Zr	8f	3.14	.
9	Zr	8f	11	Zr	8f	5.36	.
9	Zr	8f	12	Zr	8f	3.40	.
9	Zr	8f	13	Fe	4c	4.74	.
9	Zr	8f	14	Fe	4c	5.16	.
9	Zr	8f	15	Fe	4c	2.58	.
9	Zr	8f	16	Fe	4c	3.11	.
10	Zr	8f	11	Zr	8f	3.40	.
10	Zr	8f	12	Zr	8f	5.36	.
10	Zr	8f	13	Fe	4c	5.16	.
10	Zr	8f	14	Fe	4c	4.74	.
10	Zr	8f	15	Fe	4c	3.11	.
10	Zr	8f	16	Fe	4c	2.58	.
11	Zr	8f	12	Zr	8f	3.14	.
11	Zr	8f	13	Fe	4c	5.16	.
11	Zr	8f	14	Fe	4c	4.74	.
11	Zr	8f	15	Fe	4c	3.11	.
11	Zr	8f	16	Fe	4c	2.58	.
12	Zr	8f	13	Fe	4c	4.74	.
12	Zr	8f	14	Fe	4c	5.16	.
12	Zr	8f	15	Fe	4c	2.58	.
12	Zr	8f	16	Fe	4c	3.11	.
13	Fe	4c	14	Fe	4c	4.78	.
13	Fe	4c	15	Fe	4c	5.70	.
13	Fe	4c	16	Fe	4c	6.76	.
14	Fe	4c	15	Fe	4c	6.76	.
14	Fe	4c	16	Fe	4c	5.70	.
15	Fe	4c	16	Fe	4c	4.78	.

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) = (None, None, None) for magnetic anisotropy calculations
package: QE (v6.3)

Material:

Zr3Fe

ID:

MMD-1218

Explore database:

Compounds with the same formula: Zr3Fe (1 entry found)

Compounds with the same elements: Zr-Fe (7 entries found)

Space group:

Crystal system

orthorhombic

Space group number

63

Hermann-Mauguin

Cmcm

Hall

-C 2c 2

Point group

mmm

Structure data:

Normalized formula

Zr3Fe

The number of formula units per unit cell

4

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

3.2971

b (Å)

10.9073

c (Å)

8.9383

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

321.440

Density (g/cm3)

6.809

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-132.6 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Related structures:

Compounds with the same formula: Zr3Fe

1 entry found

Compounds with the same elements: Zr-Fe

7 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.09 μB/cell

Averaged magnetic moment

0.01 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 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

Zr₃Fe

Compounds with the same formula: Zr₃Fe (1 entry found)

Zr₃Fe

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Zr₃Fe

0.09 μ_B/cell

0.01 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.00 T (= 0.0 emu/cm³)

Curie temperature, T_C