TmThOs2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-980647 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

TmThOs2

MP-ID

mp-980647

Elements

Sites

Density

15.6471

g/cm³

Volume

82.93

Å³

Cell a

4.8949

Cell b

4.8949

Cell c

4.8949

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

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 6)

2θ	d (Å)	I	hkl
22.24	3.9966	1.2	(1,1,1)
36.72	2.4474	100.0	(2,1,1)
52.91	1.7306	17.8	(2,2,0)
66.13	1.4130	36.8	(3,3,2)
78.10	1.2237	11.6	(4,2,2)
89.55	1.0945	17.3	(3,2,-1)

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Energy Properties

Formation Energy/atom

-0.29910

eV/atom

Energy/atom

-53.94080

eV/atom

Energy above Hull

0.1418

eV/atom

Uncorrected Energy

-53.9408

eV/atom

Volume/atom

20.73

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Os · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.647%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4628

smaller = more stable mixing

VEC

7.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.334

Family

Os-rich Multi-Component

Matrix Element

Os · 0.500

Related Tasks

Related computation task IDs (5)

aaadnzgj aaadunvr aaaehgdo aaaetgyz aaafjbir

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-980647

Reference Citation

The crystal structure and related material properties of TmThOs2 were obtained from the Materials Project database (MP-ID: mp-980647, 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…

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Raw CIF Data

# generated using pymatgen
data_TmThOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89486629
_cell_length_b   4.89486629
_cell_length_c   4.89486629
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmThOs2
_chemical_formula_sum   'Tm1 Th1 Os2'
_cell_volume   82.92920504
_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
  Tm  Tm0  1  0.74999900  0.74999900  0.74999900  1.0
  Th  Th1  1  0.25000000  0.25000000  0.25000000  1.0
  Os  Os2  1  0.50000000  0.50000000  0.50000000  1.0
  Os  Os3  1  -0.00000000  -0.00000000  0.00000000  1.0

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