Th2Re2TcOs

High-Entropy Materials HEA

MP-ID: mp-3253465 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Th2Re2TcOs

MP-ID

mp-3253465

Elements

Sites

Density

15.9281

g/cm³

Volume

234.51

Å³

Cell a

5.2557

Cell b

5.2557

Cell c

9.6097

α Angle

90.00

β Angle

90.00

γ Angle

117.94

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
9.20	9.6097	9.3	(0,0,0,1)
19.11	4.6433	1.7	(1,0,-1,0)
19.71	4.5035	2.1	(1,-1,0,0)
21.79	4.0779	2.0	(1,-1,0,1)
26.70	3.3389	2.0	(1,0,-1,2)
27.14	3.2858	1.2	(1,-1,0,2)
33.06	2.7094	23.7	(1,1,-2,0)
34.00	2.6367	84.1	(1,0,-1,3)
34.14	2.6262	31.4	(2,-1,-1,0)
34.36	2.6103	30.7	(1,-1,0,3)
34.39	2.6077	1.1	(1,1,-2,1)
37.43	2.4024	25.8	(0,0,0,4)
38.13	2.3601	41.5	(1,1,-2,2)
38.79	2.3216	7.3	(2,0,-2,0)
39.09	2.3044	100.0	(2,-1,-1,2)
39.95	2.2567	64.4	(2,0,-2,1)
40.04	2.2517	5.4	(2,-2,0,0)
41.18	2.1924	25.8	(2,-2,0,1)
42.36	2.1337	12.8	(1,0,-1,4)
42.66	2.1197	4.9	(1,-1,0,4)
43.28	2.0904	10.2	(2,0,-2,2)
44.43	2.0389	7.0	(2,-2,0,2)
51.46	1.7758	3.8	(1,0,-1,5)
51.71	1.7677	3.6	(1,-1,0,5)

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Energy Properties

Formation Energy/atom

-0.20259

eV/atom

Energy/atom

-55.32286

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-55.3229

eV/atom

Volume/atom

19.54

Å³

c/a Ratio

1.8284

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

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

Th · 0.333

Element Family

Actinide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

11.1413

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.777%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3354

smaller = more stable mixing

VEC

5.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.792

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdcvh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3253465

Reference Citation

The crystal structure and related material properties of Th2Re2TcOs were obtained from the Materials Project database (MP-ID: mp-3253465, 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_Th2Re2TcOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25567789
_cell_length_b   5.25567788
_cell_length_c   9.60966453
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   117.93562261
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th2Re2TcOs
_chemical_formula_sum   'Th4 Re4 Tc2 Os2'
_cell_volume   234.50912251
_cell_formula_units_Z   2
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
  Th  Th0  1  0.33410839  0.66589161  0.43806913  1.0
  Th  Th1  1  0.66789204  0.33210796  0.56305978  1.0
  Th  Th2  1  0.66789204  0.33210796  0.93694022  1.0
  Th  Th3  1  0.33410839  0.66589161  0.06193087  1.0
  Re  Re4  1  0.83272606  0.16727394  0.25000000  1.0
  Re  Re5  1  0.83212360  0.65920535  0.25000000  1.0
  Re  Re6  1  0.34079465  0.16787640  0.25000000  1.0
  Re  Re7  1  0.16036357  0.83963643  0.75000000  1.0
  Tc  Tc8  1  0.16621002  0.34798834  0.75000000  1.0
  Tc  Tc9  1  0.65201166  0.83378998  0.75000000  1.0
  Os  Os10  1  0.00588529  0.99411471  0.50061676  1.0
  Os  Os11  1  0.00588529  0.99411471  0.99938324  1.0

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