Basic Information
Formula
Ti2InNi
MP-ID
mp-999076
Elements
3
Sites
4
Density
6.7995
g/cm³
Volume
65.75
ų
Cell a
4.5305
Å
Cell b
4.5305
Å
Cell c
4.5305
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 |
|---|---|---|---|
| 24.06 | 3.6991 | 16.4 | (1,1,1) |
| 27.85 | 3.2035 | 4.5 | (1,1,0) |
| 39.79 | 2.2652 | 100.0 | (2,1,1) |
| 47.04 | 1.9318 | 8.6 | (2,2,1) |
| 49.27 | 1.8496 | 1.3 | (2,2,2) |
| 57.54 | 1.6018 | 15.8 | (2,2,0) |
| 63.27 | 1.4699 | 3.6 | (3,2,2) |
| 65.11 | 1.4327 | 1.7 | (3,2,1) |
| 72.24 | 1.3078 | 30.7 | (2,-1,-1) |
| 77.40 | 1.2330 | 2.7 | (3,3,3) |
| 85.79 | 1.1326 | 9.6 | (4,2,2) |
Energy Properties
Formation Energy/atom
-0.09534
eV/atom
Energy/atom
-6.17792
eV/atom
Energy above Hull
0.2068
eV/atom
Uncorrected Energy
-6.1779
eV/atom
Volume/atom
16.44
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
3.0024
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.045660
μB/ų
Elastic Properties
KVRH
35.899
GPa
GVRH
43.517
GPa
Young's Modulus E
92.980
GPa
Poisson Ratio ν
0.068
Pugh Ratio K/G
0.825
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
1.603
Lame λ
6.888
GPa
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
B
Score
0.536
Family
Ti-based Alloy
Matrix Element
Ti · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-999076
Reference Citation
The crystal structure and related material properties of Ti2InNi were obtained from the Materials Project database (MP-ID: mp-999076, 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_Ti2InNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53048123
_cell_length_b 4.53048123
_cell_length_c 4.53048123
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2InNi
_chemical_formula_sum 'Ti2 In1 Ni1'
_cell_volume 65.75336884
_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
Ni Ni3 1 0.50000000 0.50000000 0.50000000 1.0
