Basic Information
Formula
Ti2InFe
MP-ID
mp-1018070
Elements
3
Sites
4
Density
6.8136
g/cm³
Volume
64.92
ų
Cell a
4.5113
Å
Cell b
4.5113
Å
Cell c
4.5113
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 11)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.16 | 3.6835 | 16.6 | (1,0,0) |
| 27.97 | 3.1900 | 5.9 | (1,1,0) |
| 39.97 | 2.2557 | 100.0 | (2,1,1) |
| 47.25 | 1.9236 | 8.7 | (2,2,1) |
| 49.49 | 1.8418 | 1.7 | (2,0,0) |
| 57.81 | 1.5950 | 15.7 | (2,2,0) |
| 63.57 | 1.4637 | 3.6 | (3,2,2) |
| 65.42 | 1.4266 | 2.2 | (3,2,1) |
| 72.59 | 1.3023 | 30.5 | (3,3,2) |
| 77.79 | 1.2278 | 2.7 | (3,3,1) |
| 86.24 | 1.1278 | 9.6 | (4,2,2) |
Energy Properties
Formation Energy/atom
0.04000
eV/atom
Energy/atom
-6.71505
eV/atom
Energy above Hull
0.3201
eV/atom
Uncorrected Energy
-6.7151
eV/atom
Volume/atom
16.23
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.6612
μB
Mag. Ordering
FiM
Mag. Sites
2
Magnetization/Volume
0.010180
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ti · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.434
Family
Ti-based Alloy
Matrix Element
Ti · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018070
Reference Citation
The crystal structure and related material properties of Ti2InFe were obtained from the Materials Project database (MP-ID: mp-1018070, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Ti2InFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51133561
_cell_length_b 4.51133561
_cell_length_c 4.51133561
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2InFe
_chemical_formula_sum 'Ti2 In1 Fe1'
_cell_volume 64.92327377
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti1 1 0.25000000 0.25000000 0.25000000 1.0
In In2 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe3 1 0.50000000 0.50000000 0.50000000 1.0
