Basic Information
Formula
Ti2In
MP-ID
mp-1008702
Elements
2
Sites
3
Density
5.0687
g/cm³
Volume
68.98
ų
Cell a
4.6034
Å
Cell b
4.6034
Å
Cell c
4.6034
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 12)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.67 | 3.7586 | 39.6 | (1,1,1) |
| 27.40 | 3.2551 | 40.1 | (1,1,0) |
| 39.14 | 2.3017 | 100.0 | (2,1,1) |
| 46.25 | 1.9629 | 19.7 | (2,2,1) |
| 48.44 | 1.8793 | 10.9 | (2,2,2) |
| 56.55 | 1.6275 | 16.0 | (2,2,0) |
| 62.15 | 1.4935 | 8.0 | (3,1,1) |
| 63.95 | 1.4557 | 13.8 | (3,2,1) |
| 70.92 | 1.3289 | 31.1 | (3,3,2) |
| 75.95 | 1.2529 | 5.9 | (3,3,3) |
| 84.12 | 1.1508 | 9.7 | (4,2,2) |
| 88.95 | 1.1004 | 6.2 | (4,3,2) |
Energy Properties
Formation Energy/atom
0.53860
eV/atom
Energy/atom
-5.64479
eV/atom
Energy above Hull
0.6684
eV/atom
Uncorrected Energy
-5.6448
eV/atom
Volume/atom
22.99
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
3.0199
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.043780
μB/ų
Elastic Properties
KVRH
67.275
GPa
GVRH
0.813
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
-
Pugh Ratio K/G
82.749
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
4.039
Lame λ
66.733
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ti · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.668
Family
Ti-based Alloy
Matrix Element
Ti · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1008702
Reference Citation
The crystal structure and related material properties of Ti2In were obtained from the Materials Project database (MP-ID: mp-1008702, 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
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Raw CIF Data
# generated using pymatgen
data_Ti2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60335424
_cell_length_b 4.60335424
_cell_length_c 4.60335424
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2In
_chemical_formula_sum 'Ti2 In1'
_cell_volume 68.97761775
_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
