TcOsO6
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3201181 · Space group: Fm-3m (#225)
Basic Information
Formula
TcOsO6
MP-ID
mp-3201181
Elements
3
Sites
8
Density
6.1198
g/cm³
Volume
104.26
ų
Cell a
5.2831
Å
Cell b
5.2831
Å
Cell c
5.2831
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
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 |
|---|---|---|---|
| 20.59 | 4.3138 | 4.6 | (1,1,1) |
| 20.59 | 4.3134 | 9.1 | (1,0,0) |
| 20.59 | 4.3134 | 4.6 | (0,0,1) |
| 23.82 | 3.7356 | 100.0 | (1,0,1) |
| 23.82 | 3.7356 | 50.0 | (1,1,0) |
| 33.94 | 2.6415 | 37.1 | (2,1,1) |
| 33.94 | 2.6414 | 12.4 | (1,-1,0) |
| 33.94 | 2.6414 | 12.4 | (0,1,-1) |
| 33.94 | 2.6414 | 12.4 | (1,0,-1) |
| 40.02 | 2.2527 | 1.8 | (2,1,2) |
| 40.03 | 2.2526 | 1.8 | (2,0,1) |
| 40.03 | 2.2526 | 1.8 | (1,2,0) |
| 40.03 | 2.2526 | 1.8 | (2,1,0) |
| 40.03 | 2.2526 | 1.8 | (1,-1,1) |
| 41.88 | 2.1569 | 4.0 | (2,2,2) |
| 41.89 | 2.1567 | 8.0 | (2,0,0) |
| 41.89 | 2.1567 | 4.0 | (0,0,2) |
| 48.75 | 1.8678 | 19.6 | (2,0,2) |
| 48.75 | 1.8678 | 9.8 | (2,2,0) |
| 53.46 | 1.7141 | 1.3 | (3,2,2) |
| 53.46 | 1.7140 | 1.3 | (2,0,-1) |
| 54.96 | 1.6706 | 14.5 | (3,1,2) |
| 54.96 | 1.6706 | 14.5 | (3,2,1) |
| 54.96 | 1.6706 | 4.8 | (2,-1,1) |
Energy Properties
Formation Energy/atom
-1.25285
eV/atom
Energy/atom
-15.60099
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.6010
eV/atom
Volume/atom
13.03
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
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.750
Element Family
Metalloid-Nonmetal
Solute Fraction
0.250
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7356
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.1160
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.239%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6065
smaller = more stable mixing
VEC
4.625
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.624
Family
O-rich Multi-Component
Matrix Element
O · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3201181
Reference Citation
The crystal structure and related material properties of TcOsO6 were obtained from the Materials Project database (MP-ID: mp-3201181, 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_TcOsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28307741
_cell_length_b 5.28307771
_cell_length_c 5.28307672
_cell_angle_alpha 59.99562217
_cell_angle_beta 59.99561734
_cell_angle_gamma 59.99563842
_symmetry_Int_Tables_number 1
_chemical_formula_structural TcOsO6
_chemical_formula_sum 'Tc1 Os1 O6'
_cell_volume 104.25642305
_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 0.00000000 0.00000000 0.00000000 1.0
Os Os1 1 0.50000000 0.50000000 0.50000000 1.0
O O2 1 0.25524590 0.75044535 0.24386223 1.0
O O3 1 0.24955465 0.75613777 0.74475410 1.0
O O4 1 0.75613777 0.74475410 0.24955465 1.0
O O5 1 0.24386223 0.25524590 0.75044535 1.0
O O6 1 0.75044535 0.24386223 0.25524590 1.0
O O7 1 0.74475410 0.24955465 0.75613777 1.0
