Basic Information
Formula
TiInCo2
MP-ID
mp-865548
Elements
3
Sites
4
Density
8.3820
g/cm³
Volume
55.58
ų
Cell a
4.2841
Å
Cell b
4.2842
Å
Cell c
4.2839
Å
α Angle
59.99
°
β Angle
59.99
°
γ Angle
59.99
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
Yes
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 25.46 | 3.4983 | 22.0 | (1,1,1) |
| 25.47 | 3.4975 | 22.1 | (0,1,0) |
| 25.47 | 3.4973 | 22.1 | (1,0,0) |
| 25.47 | 3.4972 | 22.1 | (0,0,1) |
| 29.49 | 3.0290 | 5.1 | (1,0,1) |
| 29.49 | 3.0290 | 5.1 | (1,1,0) |
| 29.49 | 3.0289 | 5.1 | (0,1,1) |
| 42.19 | 2.1421 | 100.0 | (1,2,1) |
| 42.19 | 2.1420 | 100.0 | (2,1,1) |
| 42.19 | 2.1419 | 100.0 | (1,1,2) |
| 42.20 | 2.1417 | 99.9 | (1,-1,0) |
| 42.20 | 2.1416 | 99.9 | (0,1,-1) |
| 42.20 | 2.1415 | 99.9 | (1,0,-1) |
| 49.92 | 1.8268 | 3.7 | (2,2,1) |
| 49.92 | 1.8268 | 3.7 | (2,1,2) |
| 49.92 | 1.8268 | 3.7 | (1,2,2) |
| 49.93 | 1.8266 | 3.7 | (1,2,0) |
| 49.93 | 1.8266 | 3.7 | (0,2,1) |
| 49.93 | 1.8265 | 3.7 | (2,0,1) |
| 49.93 | 1.8265 | 3.7 | (2,1,0) |
| 49.93 | 1.8265 | 3.7 | (1,0,2) |
| 49.93 | 1.8264 | 3.7 | (1,-1,1) |
| 49.93 | 1.8264 | 3.7 | (0,1,2) |
| 49.94 | 1.8263 | 3.7 | (1,-1,-1) |
Energy Properties
Formation Energy/atom
-0.22476
eV/atom
Energy/atom
-6.45513
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.7356
eV/atom
Volume/atom
13.89
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
1.1831
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.021290
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
2.8218
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.406%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1389
smaller = more stable mixing
VEC
6.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.524
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-865548
Reference Citation
The crystal structure and related material properties of TiInCo2 were obtained from the Materials Project database (MP-ID: mp-865548, 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_TiInCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28404513
_cell_length_b 4.28419872
_cell_length_c 4.28387357
_cell_angle_alpha 59.98780648
_cell_angle_beta 59.98501195
_cell_angle_gamma 59.98770478
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiInCo2
_chemical_formula_sum 'Ti1 In1 Co2'
_cell_volume 55.57963508
_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 0.74990720 0.74993952 0.74983700 1.0
In In1 1 0.25002408 0.25000850 0.25007603 1.0
Co Co2 1 0.49998418 0.50002062 0.49997330 1.0
Co Co3 1 0.00008454 0.00003136 0.00011567 1.0
