Basic Information
Formula
TiSbRu
MP-ID
mp-31458
Elements
3
Sites
3
Density
7.6951
g/cm³
Volume
58.41
ų
Cell a
4.3552
Å
Cell b
4.3552
Å
Cell c
4.3552
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 10)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 25.04 | 3.5560 | 56.3 | (1,1,1) |
| 28.99 | 3.0796 | 7.8 | (1,1,0) |
| 41.47 | 2.1776 | 100.0 | (2,1,1) |
| 49.05 | 1.8571 | 27.1 | (2,2,1) |
| 51.39 | 1.7780 | 1.9 | (2,2,2) |
| 60.09 | 1.5398 | 16.1 | (2,2,0) |
| 66.13 | 1.4130 | 11.0 | (3,2,2) |
| 68.08 | 1.3773 | 2.4 | (3,2,1) |
| 75.64 | 1.2573 | 32.1 | (3,3,2) |
| 81.14 | 1.1853 | 8.3 | (3,3,3) |
Energy Properties
Formation Energy/atom
-0.47428
eV/atom
Energy/atom
-21.83049
eV/atom
Energy above Hull
0.1201
eV/atom
Uncorrected Energy
-7.5543
eV/atom
Volume/atom
19.47
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0180
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000310
μB/ų
Elastic Properties
KVRH
144.540
GPa
GVRH
28.092
GPa
Young's Modulus E
79.148
GPa
Poisson Ratio ν
0.409
Pugh Ratio K/G
5.145
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
0.704
Lame λ
125.812
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ti · 0.333
Element Family
3d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.7040
Homogeneous Poisson ν
0.4090
Debye Temperature
239.6
K
Sound Velocity
2,165.5
m/s
Homogeneity
0.4090
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31458
Reference Citation
The crystal structure and related material properties of TiSbRu were obtained from the Materials Project database (MP-ID: mp-31458, 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_TiSbRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35523330
_cell_length_b 4.35523330
_cell_length_c 4.35523330
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiSbRu
_chemical_formula_sum 'Ti1 Sb1 Ru1'
_cell_volume 58.41431316
_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
Sb Sb1 1 0.50000000 0.50000000 0.50000000 1.0
Ru Ru2 1 0.25000000 0.25000000 0.25000000 1.0
