TcIrOs
High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELAMP-ID: mp-631320 · Space group: F-43m (#216)
Basic Information
Formula
TcIrOs
MP-ID
mp-631320
Elements
3
Sites
3
Density
15.5186
g/cm³
Volume
51.41
ų
Cell a
4.1737
Å
Cell b
4.1737
Å
Cell c
4.1737
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 |
|---|---|---|---|
| 26.15 | 3.4078 | 11.8 | (1,1,1) |
| 30.28 | 2.9512 | 43.5 | (1,1,0) |
| 43.36 | 2.0868 | 100.0 | (2,1,1) |
| 51.34 | 1.7797 | 5.3 | (2,2,1) |
| 53.80 | 1.7039 | 12.1 | (2,2,2) |
| 62.99 | 1.4756 | 16.6 | (2,2,0) |
| 69.40 | 1.3541 | 2.1 | (3,2,2) |
| 71.48 | 1.3198 | 15.9 | (3,2,1) |
| 79.56 | 1.2048 | 34.2 | (3,3,2) |
| 85.48 | 1.1359 | 1.6 | (3,3,3) |
Energy Properties
Formation Energy/atom
0.50693
eV/atom
Energy/atom
-43.26282
eV/atom
Energy above Hull
0.6905
eV/atom
Uncorrected Energy
-9.5974
eV/atom
Volume/atom
17.14
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
0.0014
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
μB/ų
Elastic Properties
KVRH
264.415
GPa
GVRH
57.963
GPa
Young's Modulus E
162.048
GPa
Poisson Ratio ν
0.398
Pugh Ratio K/G
4.562
Vickers Hardness Est.
0.642
GPa
Ductility
Brittle
Anisotropy
0.001
Lame λ
225.773
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tc · 0.333
Element Family
4d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
0.348%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1414
smaller = more stable mixing
VEC
7.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
1
Phase Tendency
SS
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.230
Family
Tc-rich Multi-Component
Matrix Element
Tc · 0.333
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0010
Homogeneous Poisson ν
0.3980
Debye Temperature
272.4
K
Sound Velocity
2,187.1
m/s
Homogeneity
0.3980
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-631320
Reference Citation
The crystal structure and related material properties of TcIrOs were obtained from the Materials Project database (MP-ID: mp-631320, 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_TcIrOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17368081
_cell_length_b 4.17368081
_cell_length_c 4.17368081
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TcIrOs
_chemical_formula_sum 'Tc1 Ir1 Os1'
_cell_volume 51.40941930
_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
Tc Tc0 1 0.75000000 0.75000000 0.75000000 1.0
Ir Ir1 1 0.00000000 0.00000000 0.00000000 1.0
Os Os2 1 0.50000000 0.50000000 0.50000000 1.0
