NovoMag Database

Material:

Ti₂AlFe

ID:

MMD-2445

Explore database:

Compounds with the same formula: Ti₂AlFe (1 entry found)

Compounds with the same elements: Ti-Al-Fe (3 entries found)

Space group:

Crystal system	cubic
Space group number	216
Hermann-Mauguin	F-43m
Hall	F -4 2 3
Point group	-43m

Structure data:

Normalized formula	Ti₂AlFe
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	4
Structure search	MP

Lattice parameters:

a (Å)	6.1492
b (Å)	6.1492
c (Å)	6.1492
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	232.514
Density (g/cm³)	5.101

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-211.3 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: Ti₂AlFe	1 entry found
Compounds with the same elements: Ti-Al-Fe	3 entries found
Binary compounds in Ti-Al system	No entries found
Binary compounds in Ti-Fe system	4 entries found
Binary compounds in Al-Fe system	10 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	0.02 μ_B/cell
Averaged magnetic moment	0.00 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	Ti	4a	0.000000	0.000000	0.000000	0.00	.	.
2	Ti	4a	0.750000	0.250000	0.750000	0.00	.	.
3	Ti	4a	0.000000	0.500000	0.500000	-0.00	.	.
4	Ti	4a	0.750000	0.750000	0.250000	0.00	.	.
5	Ti	4c	0.500000	0.000000	0.500000	-0.00	.	.
6	Ti	4c	0.250000	0.250000	0.250000	0.00	.	.
7	Ti	4c	0.500000	0.500000	0.000000	-0.00	.	.
8	Ti	4c	0.250000	0.750000	0.750000	0.00	.	.
9	Al	4d	0.750000	0.750000	0.750000	0.00	.	.
10	Al	4d	0.750000	0.250000	0.250000	0.00	.	.
11	Al	4d	0.250000	0.750000	0.250000	0.00	.	.
12	Al	4d	0.250000	0.250000	0.750000	0.00	.	.
13	Fe	4b	0.000000	0.000000	0.500000	-0.00	.	.
14	Fe	4b	0.000000	0.500000	0.000000	-0.00	.	.
15	Fe	4b	0.500000	0.000000	0.000000	-0.00	.	.
16	Fe	4b	0.500000	0.500000	0.500000	-0.01	.	.

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	2.66	.
1	Ti	4a	3	Ti	4a	4.35	.
1	Ti	4a	4	Ti	4a	2.66	.
1	Ti	4a	5	Ti	4c	4.35	.
1	Ti	4a	6	Ti	4c	2.66	.
1	Ti	4a	7	Ti	4c	4.35	.
1	Ti	4a	8	Ti	4c	2.66	.
1	Ti	4a	9	Al	4d	2.66	.
1	Ti	4a	10	Al	4d	2.66	.
1	Ti	4a	11	Al	4d	2.66	.
1	Ti	4a	12	Al	4d	2.66	.
1	Ti	4a	13	Fe	4b	3.07	.
1	Ti	4a	14	Fe	4b	3.07	.
1	Ti	4a	15	Fe	4b	3.07	.
1	Ti	4a	16	Fe	4b	5.33	.
2	Ti	4a	3	Ti	4a	2.66	.
2	Ti	4a	4	Ti	4a	4.35	.
2	Ti	4a	5	Ti	4c	2.66	.
2	Ti	4a	6	Ti	4c	4.35	.
2	Ti	4a	7	Ti	4c	2.66	.
2	Ti	4a	8	Ti	4c	4.35	.
2	Ti	4a	9	Al	4d	3.07	.
2	Ti	4a	10	Al	4d	3.07	.
2	Ti	4a	11	Al	4d	5.33	.
2	Ti	4a	12	Al	4d	3.07	.
2	Ti	4a	13	Fe	4b	2.66	.
2	Ti	4a	14	Fe	4b	2.66	.
2	Ti	4a	15	Fe	4b	2.66	.
2	Ti	4a	16	Fe	4b	2.66	.
3	Ti	4a	4	Ti	4a	2.66	.
3	Ti	4a	5	Ti	4c	4.35	.
3	Ti	4a	6	Ti	4c	2.66	.
3	Ti	4a	7	Ti	4c	4.35	.
3	Ti	4a	8	Ti	4c	2.66	.
3	Ti	4a	9	Al	4d	2.66	.
3	Ti	4a	10	Al	4d	2.66	.
3	Ti	4a	11	Al	4d	2.66	.
3	Ti	4a	12	Al	4d	2.66	.
3	Ti	4a	13	Fe	4b	3.07	.
3	Ti	4a	14	Fe	4b	3.07	.
3	Ti	4a	15	Fe	4b	5.33	.
3	Ti	4a	16	Fe	4b	3.07	.
4	Ti	4a	5	Ti	4c	2.66	.
4	Ti	4a	6	Ti	4c	4.35	.
4	Ti	4a	7	Ti	4c	2.66	.
4	Ti	4a	8	Ti	4c	4.35	.
4	Ti	4a	9	Al	4d	3.07	.
4	Ti	4a	10	Al	4d	3.07	.
4	Ti	4a	11	Al	4d	3.07	.
4	Ti	4a	12	Al	4d	5.33	.
4	Ti	4a	13	Fe	4b	2.66	.
4	Ti	4a	14	Fe	4b	2.66	.
4	Ti	4a	15	Fe	4b	2.66	.
4	Ti	4a	16	Fe	4b	2.66	.
5	Ti	4c	6	Ti	4c	2.66	.
5	Ti	4c	7	Ti	4c	4.35	.
5	Ti	4c	8	Ti	4c	2.66	.
5	Ti	4c	9	Al	4d	2.66	.
5	Ti	4c	10	Al	4d	2.66	.
5	Ti	4c	11	Al	4d	2.66	.
5	Ti	4c	12	Al	4d	2.66	.
5	Ti	4c	13	Fe	4b	3.07	.
5	Ti	4c	14	Fe	4b	5.33	.
5	Ti	4c	15	Fe	4b	3.07	.
5	Ti	4c	16	Fe	4b	3.07	.
6	Ti	4c	7	Ti	4c	2.66	.
6	Ti	4c	8	Ti	4c	4.35	.
6	Ti	4c	9	Al	4d	5.33	.
6	Ti	4c	10	Al	4d	3.07	.
6	Ti	4c	11	Al	4d	3.07	.
6	Ti	4c	12	Al	4d	3.07	.
6	Ti	4c	13	Fe	4b	2.66	.
6	Ti	4c	14	Fe	4b	2.66	.
6	Ti	4c	15	Fe	4b	2.66	.
6	Ti	4c	16	Fe	4b	2.66	.
7	Ti	4c	8	Ti	4c	2.66	.
7	Ti	4c	9	Al	4d	2.66	.
7	Ti	4c	10	Al	4d	2.66	.
7	Ti	4c	11	Al	4d	2.66	.
7	Ti	4c	12	Al	4d	2.66	.
7	Ti	4c	13	Fe	4b	5.33	.
7	Ti	4c	14	Fe	4b	3.07	.
7	Ti	4c	15	Fe	4b	3.07	.
7	Ti	4c	16	Fe	4b	3.07	.
8	Ti	4c	9	Al	4d	3.07	.
8	Ti	4c	10	Al	4d	5.33	.
8	Ti	4c	11	Al	4d	3.07	.
8	Ti	4c	12	Al	4d	3.07	.
8	Ti	4c	13	Fe	4b	2.66	.
8	Ti	4c	14	Fe	4b	2.66	.
8	Ti	4c	15	Fe	4b	2.66	.
8	Ti	4c	16	Fe	4b	2.66	.
9	Al	4d	10	Al	4d	4.35	.
9	Al	4d	11	Al	4d	4.35	.
9	Al	4d	12	Al	4d	4.35	.
9	Al	4d	13	Fe	4b	2.66	.
9	Al	4d	14	Fe	4b	2.66	.
9	Al	4d	15	Fe	4b	2.66	.
9	Al	4d	16	Fe	4b	2.66	.
10	Al	4d	11	Al	4d	4.35	.
10	Al	4d	12	Al	4d	4.35	.
10	Al	4d	13	Fe	4b	2.66	.
10	Al	4d	14	Fe	4b	2.66	.
10	Al	4d	15	Fe	4b	2.66	.
10	Al	4d	16	Fe	4b	2.66	.
11	Al	4d	12	Al	4d	4.35	.
11	Al	4d	13	Fe	4b	2.66	.
11	Al	4d	14	Fe	4b	2.66	.
11	Al	4d	15	Fe	4b	2.66	.
11	Al	4d	16	Fe	4b	2.66	.
12	Al	4d	13	Fe	4b	2.66	.
12	Al	4d	14	Fe	4b	2.66	.
12	Al	4d	15	Fe	4b	2.66	.
12	Al	4d	16	Fe	4b	2.66	.
13	Fe	4b	14	Fe	4b	4.35	.
13	Fe	4b	15	Fe	4b	4.35	.
13	Fe	4b	16	Fe	4b	4.35	.
14	Fe	4b	15	Fe	4b	4.35	.
14	Fe	4b	16	Fe	4b	4.35	.
15	Fe	4b	16	Fe	4b	4.35	.

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:

Ti2AlFe

ID:

MMD-2445

Explore database:

Compounds with the same formula: Ti2AlFe (1 entry found)

Compounds with the same elements: Ti-Al-Fe (3 entries found)

Space group:

Crystal system

cubic

Space group number

216

Hermann-Mauguin

F-43m

Hall

F -4 2 3

Point group

-43m

Structure data:

Normalized formula

Ti2AlFe

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

4

Structure search

MP

Lattice parameters:

a (Å)

6.1492

b (Å)

6.1492

c (Å)

6.1492

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

232.514

Density (g/cm3)

5.101

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-211.3 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: Ti2AlFe

1 entry found

Compounds with the same elements: Ti-Al-Fe

3 entries found

Binary compounds in Ti-Al system

No entries found

Binary compounds in Ti-Fe system

4 entries found

Binary compounds in Al-Fe system

10 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.02 μB/cell

Averaged magnetic moment

0.00 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:

Ti₂AlFe

Compounds with the same formula: Ti₂AlFe (1 entry found)

Ti₂AlFe

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Ti₂AlFe

0.02 μ_B/cell

0.00 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.00 T (= 0.0 emu/cm³)

Curie temperature, T_C