Th4Re6TcOs

High-Entropy Materials HEA

MP-ID: mp-3294850 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Th4Re6TcOs

MP-ID

mp-3294850

Elements

Sites

Density

16.4322

g/cm³

Volume

235.82

Å³

Cell a

5.3009

Cell b

5.3009

Cell c

9.6909

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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 24)

2θ	d (Å)	I	hkl
9.13	9.6909	2.6	(0,0,0,1)
18.31	4.8455	2.1	(0,0,0,2)
21.42	4.1487	2.6	(1,0,-1,1)
26.75	3.3325	6.7	(1,0,-1,2)
33.82	2.6504	31.1	(2,-1,-1,0)
33.93	2.6418	100.0	(1,0,-1,3)
37.11	2.4227	24.9	(0,0,0,4)
38.72	2.3253	36.7	(1,-2,1,2)
38.72	2.3253	73.4	(2,-1,-1,2)
39.25	2.2953	10.6	(2,-2,0,0)
39.25	2.2953	5.3	(2,0,-2,0)
40.38	2.2335	60.1	(2,-2,0,1)
40.38	2.2335	30.1	(2,0,-2,1)
42.18	2.1427	9.6	(1,0,-1,4)
43.63	2.0744	4.1	(2,-2,0,2)
43.63	2.0744	8.2	(2,0,-2,2)
48.66	1.8711	1.6	(2,-2,0,3)
51.16	1.7856	5.1	(1,0,-1,5)
55.12	1.6663	1.3	(2,0,-2,4)
56.32	1.6335	1.5	(3,-2,-1,2)
56.32	1.6335	1.5	(3,-1,-2,2)
57.02	1.6152	7.1	(0,0,0,6)
60.50	1.5302	2.0	(3,-3,0,0)
60.50	1.5302	4.0	(3,0,-3,0)

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Energy Properties

Formation Energy/atom

-0.17159

eV/atom

Energy/atom

-57.44781

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-57.4478

eV/atom

Volume/atom

19.65

Å³

c/a Ratio

1.8282

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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

Re · 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

1.1269

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3693

J/mol·K

Ω Parameter

13.0308

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.588%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3112

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.094

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8129

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmba

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294850

Reference Citation

The crystal structure and related material properties of Th4Re6TcOs were obtained from the Materials Project database (MP-ID: mp-3294850, 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_Th4Re6TcOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.30084750
_cell_length_b   5.30084804
_cell_length_c   9.69090641
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000905
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th4Re6TcOs
_chemical_formula_sum   'Th4 Re6 Tc1 Os1'
_cell_volume   235.82272631
_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
  Th  Th0  1  0.33333300  0.66666700  0.43968871  1.0
  Th  Th1  1  0.66666700  0.33333300  0.56031129  1.0
  Th  Th2  1  0.66666700  0.33333300  0.93867829  1.0
  Th  Th3  1  0.33333300  0.66666700  0.06132171  1.0
  Re  Re4  1  0.83101012  0.16898988  0.25105289  1.0
  Re  Re5  1  0.83101012  0.66202025  0.25105289  1.0
  Re  Re6  1  0.33797975  0.16898988  0.25105289  1.0
  Re  Re7  1  0.16898988  0.83101012  0.74894711  1.0
  Re  Re8  1  0.16898988  0.33797975  0.74894711  1.0
  Re  Re9  1  0.66202025  0.83101012  0.74894711  1.0
  Tc  Tc10  1  0.00000000  0.00000000  0.00000000  1.0
  Os  Os11  1  0.00000000  0.00000000  0.50000000  1.0

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