NovoMag Database

Material:

TiFe₂As

ID:

MMD-2443

Explore database:

Compounds with the same formula: TiFe₂As (1 entry found)

Compounds with the same elements: Ti-Fe-As (2 entries found)

Space group:

Crystal system	cubic
Space group number	225
Hermann-Mauguin	Fm-3m
Hall	-F 4 2 3
Point group	m-3m

Structure data:

Normalized formula	TiFe₂As
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)	5.8252
b (Å)	5.8252
c (Å)	5.8252
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	197.665
Density (g/cm³)	7.879

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-319.4 meV/atom
Formation energy above hull

Phase diagram:

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

Related structures:

Compounds with the same formula: TiFe₂As	1 entry found
Compounds with the same elements: Ti-Fe-As	2 entries found
Binary compounds in Ti-Fe system	4 entries found
Binary compounds in Ti-As system	No entries found
Binary compounds in Fe-As system	4 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	4.01 μ_B/cell
Averaged magnetic moment	0.25 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.24 T (= 191.0 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	Ti	4a	0.000000	0.000000	0.000000	-0.18	.	.
2	Ti	4a	0.000000	0.500000	0.500000	-0.18	.	.
3	Ti	4a	0.500000	0.000000	0.500000	-0.18	.	.
4	Ti	4a	0.500000	0.500000	0.000000	-0.18	.	.
5	Fe	8c	0.750000	0.750000	0.750000	0.65	.	.
6	Fe	8c	0.750000	0.250000	0.750000	0.65	.	.
7	Fe	8c	0.750000	0.250000	0.250000	0.65	.	.
8	Fe	8c	0.750000	0.750000	0.250000	0.65	.	.
9	Fe	8c	0.250000	0.750000	0.250000	0.65	.	.
10	Fe	8c	0.250000	0.250000	0.250000	0.65	.	.
11	Fe	8c	0.250000	0.250000	0.750000	0.65	.	.
12	Fe	8c	0.250000	0.750000	0.750000	0.65	.	.
13	As	4b	0.000000	0.000000	0.500000	-0.00	.	.
14	As	4b	0.000000	0.500000	0.000000	-0.00	.	.
15	As	4b	0.500000	0.000000	0.000000	-0.00	.	.
16	As	4b	0.500000	0.500000	0.500000	-0.00	.	.

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	Ti	4a	2	Ti	4a	4.12	.
1	Ti	4a	3	Ti	4a	4.12	.
1	Ti	4a	4	Ti	4a	4.12	.
1	Ti	4a	5	Fe	8c	2.52	.
1	Ti	4a	6	Fe	8c	2.52	.
1	Ti	4a	7	Fe	8c	2.52	.
1	Ti	4a	8	Fe	8c	2.52	.
1	Ti	4a	9	Fe	8c	2.52	.
1	Ti	4a	10	Fe	8c	2.52	.
1	Ti	4a	11	Fe	8c	2.52	.
1	Ti	4a	12	Fe	8c	2.52	.
1	Ti	4a	13	As	4b	2.91	.
1	Ti	4a	14	As	4b	2.91	.
1	Ti	4a	15	As	4b	2.91	.
1	Ti	4a	16	As	4b	5.04	.
2	Ti	4a	3	Ti	4a	4.12	.
2	Ti	4a	4	Ti	4a	4.12	.
2	Ti	4a	5	Fe	8c	2.52	.
2	Ti	4a	6	Fe	8c	2.52	.
2	Ti	4a	7	Fe	8c	2.52	.
2	Ti	4a	8	Fe	8c	2.52	.
2	Ti	4a	9	Fe	8c	2.52	.
2	Ti	4a	10	Fe	8c	2.52	.
2	Ti	4a	11	Fe	8c	2.52	.
2	Ti	4a	12	Fe	8c	2.52	.
2	Ti	4a	13	As	4b	2.91	.
2	Ti	4a	14	As	4b	2.91	.
2	Ti	4a	15	As	4b	5.04	.
2	Ti	4a	16	As	4b	2.91	.
3	Ti	4a	4	Ti	4a	4.12	.
3	Ti	4a	5	Fe	8c	2.52	.
3	Ti	4a	6	Fe	8c	2.52	.
3	Ti	4a	7	Fe	8c	2.52	.
3	Ti	4a	8	Fe	8c	2.52	.
3	Ti	4a	9	Fe	8c	2.52	.
3	Ti	4a	10	Fe	8c	2.52	.
3	Ti	4a	11	Fe	8c	2.52	.
3	Ti	4a	12	Fe	8c	2.52	.
3	Ti	4a	13	As	4b	2.91	.
3	Ti	4a	14	As	4b	5.04	.
3	Ti	4a	15	As	4b	2.91	.
3	Ti	4a	16	As	4b	2.91	.
4	Ti	4a	5	Fe	8c	2.52	.
4	Ti	4a	6	Fe	8c	2.52	.
4	Ti	4a	7	Fe	8c	2.52	.
4	Ti	4a	8	Fe	8c	2.52	.
4	Ti	4a	9	Fe	8c	2.52	.
4	Ti	4a	10	Fe	8c	2.52	.
4	Ti	4a	11	Fe	8c	2.52	.
4	Ti	4a	12	Fe	8c	2.52	.
4	Ti	4a	13	As	4b	5.04	.
4	Ti	4a	14	As	4b	2.91	.
4	Ti	4a	15	As	4b	2.91	.
4	Ti	4a	16	As	4b	2.91	.
5	Fe	8c	6	Fe	8c	2.91	.
5	Fe	8c	7	Fe	8c	4.12	.
5	Fe	8c	8	Fe	8c	2.91	.
5	Fe	8c	9	Fe	8c	4.12	.
5	Fe	8c	10	Fe	8c	5.04	.
5	Fe	8c	11	Fe	8c	4.12	.
5	Fe	8c	12	Fe	8c	2.91	.
5	Fe	8c	13	As	4b	2.52	.
5	Fe	8c	14	As	4b	2.52	.
5	Fe	8c	15	As	4b	2.52	.
5	Fe	8c	16	As	4b	2.52	.
6	Fe	8c	7	Fe	8c	2.91	.
6	Fe	8c	8	Fe	8c	4.12	.
6	Fe	8c	9	Fe	8c	5.04	.
6	Fe	8c	10	Fe	8c	4.12	.
6	Fe	8c	11	Fe	8c	2.91	.
6	Fe	8c	12	Fe	8c	4.12	.
6	Fe	8c	13	As	4b	2.52	.
6	Fe	8c	14	As	4b	2.52	.
6	Fe	8c	15	As	4b	2.52	.
6	Fe	8c	16	As	4b	2.52	.
7	Fe	8c	8	Fe	8c	2.91	.
7	Fe	8c	9	Fe	8c	4.12	.
7	Fe	8c	10	Fe	8c	2.91	.
7	Fe	8c	11	Fe	8c	4.12	.
7	Fe	8c	12	Fe	8c	5.04	.
7	Fe	8c	13	As	4b	2.52	.
7	Fe	8c	14	As	4b	2.52	.
7	Fe	8c	15	As	4b	2.52	.
7	Fe	8c	16	As	4b	2.52	.
8	Fe	8c	9	Fe	8c	2.91	.
8	Fe	8c	10	Fe	8c	4.12	.
8	Fe	8c	11	Fe	8c	5.04	.
8	Fe	8c	12	Fe	8c	4.12	.
8	Fe	8c	13	As	4b	2.52	.
8	Fe	8c	14	As	4b	2.52	.
8	Fe	8c	15	As	4b	2.52	.
8	Fe	8c	16	As	4b	2.52	.
9	Fe	8c	10	Fe	8c	2.91	.
9	Fe	8c	11	Fe	8c	4.12	.
9	Fe	8c	12	Fe	8c	2.91	.
9	Fe	8c	13	As	4b	2.52	.
9	Fe	8c	14	As	4b	2.52	.
9	Fe	8c	15	As	4b	2.52	.
9	Fe	8c	16	As	4b	2.52	.
10	Fe	8c	11	Fe	8c	2.91	.
10	Fe	8c	12	Fe	8c	4.12	.
10	Fe	8c	13	As	4b	2.52	.
10	Fe	8c	14	As	4b	2.52	.
10	Fe	8c	15	As	4b	2.52	.
10	Fe	8c	16	As	4b	2.52	.
11	Fe	8c	12	Fe	8c	2.91	.
11	Fe	8c	13	As	4b	2.52	.
11	Fe	8c	14	As	4b	2.52	.
11	Fe	8c	15	As	4b	2.52	.
11	Fe	8c	16	As	4b	2.52	.
12	Fe	8c	13	As	4b	2.52	.
12	Fe	8c	14	As	4b	2.52	.
12	Fe	8c	15	As	4b	2.52	.
12	Fe	8c	16	As	4b	2.52	.
13	As	4b	14	As	4b	4.12	.
13	As	4b	15	As	4b	4.12	.
13	As	4b	16	As	4b	4.12	.
14	As	4b	15	As	4b	4.12	.
14	As	4b	16	As	4b	4.12	.
15	As	4b	16	As	4b	4.12	.

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:

TiFe2As

ID:

MMD-2443

Explore database:

Compounds with the same formula: TiFe2As (1 entry found)

Compounds with the same elements: Ti-Fe-As (2 entries found)

Space group:

Crystal system

cubic

Space group number

225

Hermann-Mauguin

Fm-3m

Hall

-F 4 2 3

Point group

m-3m

Structure data:

Normalized formula

TiFe2As

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)

5.8252

b (Å)

5.8252

c (Å)

5.8252

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

197.665

Density (g/cm3)

7.879

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-319.4 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: TiFe2As

1 entry found

Compounds with the same elements: Ti-Fe-As

2 entries found

Binary compounds in Ti-Fe system

4 entries found

Binary compounds in Ti-As system

No entries found

Binary compounds in Fe-As system

4 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

4.01 μB/cell

Averaged magnetic moment

0.25 μB/atom

Magnetic polarization, Js = μ0Ms

0.24 T (= 191.0 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:

TiFe₂As

Compounds with the same formula: TiFe₂As (1 entry found)

TiFe₂As

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: TiFe₂As

4.01 μ_B/cell

0.25 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.24 T (= 191.0 emu/cm³)

Curie temperature, T_C