MnTcOs
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-631280 · Space group: F-43m (#216)
Basic Information
Formula
MnTcOs
MP-ID
mp-631280
Elements
3
Sites
3
Density
11.4371
g/cm³
Volume
49.82
ų
Cell a
4.1303
Å
Cell b
4.1303
Å
Cell c
4.1303
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 |
|---|---|---|---|
| 26.43 | 3.3724 | 59.3 | (1,1,1) |
| 30.61 | 2.9206 | 22.8 | (1,1,0) |
| 43.84 | 2.0652 | 100.0 | (2,1,1) |
| 51.92 | 1.7612 | 29.0 | (2,2,1) |
| 54.41 | 1.6862 | 6.1 | (2,2,2) |
| 63.73 | 1.4603 | 16.1 | (2,2,0) |
| 70.24 | 1.3401 | 12.0 | (3,1,1) |
| 72.35 | 1.3061 | 7.8 | (3,2,1) |
| 80.57 | 1.1923 | 33.0 | (3,1,0) |
| 86.60 | 1.1241 | 9.6 | (3,3,1) |
Energy Properties
Formation Energy/atom
0.63192
eV/atom
Energy/atom
-30.57916
eV/atom
Energy above Hull
0.6942
eV/atom
Uncorrected Energy
-9.5994
eV/atom
Volume/atom
16.61
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
2.4122
μB
Mag. Ordering
FiM
Mag. Sites
2
Magnetization/Volume
0.048410
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mn · 0.333
Element Family
3d-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
2.5200
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
2.850%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2656
smaller = more stable mixing
VEC
6.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-8.765
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
0.355
Family
Mn-rich Multi-Component
Matrix Element
Mn · 0.333
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-631280
Reference Citation
The crystal structure and related material properties of MnTcOs were obtained from the Materials Project database (MP-ID: mp-631280, 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_MnTcOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13032809
_cell_length_b 4.13032809
_cell_length_c 4.13032809
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnTcOs
_chemical_formula_sum 'Mn1 Tc1 Os1'
_cell_volume 49.82400730
_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
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1.0
Tc Tc1 1 0.75000000 0.75000000 0.75000000 1.0
Os Os2 1 0.50000000 0.50000000 0.50000000 1.0
