Th(Re2Ge)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3249403 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Th(Re2Ge)2

MP-ID

mp-3249403

Elements

Sites

Density

15.0425

g/cm³

Volume

123.87

Å³

Cell a

7.4200

Cell b

7.4200

Cell c

4.1398

α Angle

90.00

β Angle

90.00

γ Angle

147.08

Space Group

Cmmm

Point Group

mmm

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
12.44	7.1159	66.6	(1,-1,0)
21.46	4.1398	1.2	(0,0,1)
22.04	4.0327	5.6	(1,0,0)
24.88	3.5783	6.5	(1,-1,1)
25.03	3.5580	12.3	(2,-2,0)
28.36	3.1468	11.9	(2,-1,0)
30.96	2.8887	4.4	(1,0,1)
33.20	2.6983	25.0	(2,-2,1)
35.85	2.5052	100.0	(2,-1,1)
35.85	2.5052	100.0	(1,-2,1)
37.93	2.3720	11.3	(3,-3,0)
38.18	2.3571	14.8	(3,-2,0)
43.02	2.1025	52.7	(1,1,0)
43.73	2.0699	50.3	(0,0,2)
44.00	2.0581	6.6	(3,-3,1)
44.22	2.0484	64.5	(3,-2,1)
44.96	2.0163	5.7	(2,0,0)
45.65	1.9875	5.5	(1,-1,2)
49.82	1.8304	9.8	(4,-3,0)
50.34	1.8128	2.1	(2,0,1)
50.42	1.8101	2.0	(3,-1,0)
50.42	1.8101	2.0	(1,-3,0)
51.05	1.7892	3.8	(2,-2,2)
51.36	1.7790	6.1	(4,-4,0)

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Energy Properties

Formation Energy/atom

-0.37066

eV/atom

Energy/atom

-44.77947

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-44.7795

eV/atom

Volume/atom

17.70

Å³

c/a Ratio

0.5579

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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 · 0.571

Element Family

5d-TM

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

3.1055

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.354%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2279

smaller = more stable mixing

VEC

5.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

6.716

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.536

Family

Re-rich Multi-Component

Matrix Element

Re · 0.571

Related Tasks

Related computation task IDs (1)

aaahcwvb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249403

Reference Citation

The crystal structure and related material properties of Th(Re2Ge)2 were obtained from the Materials Project database (MP-ID: mp-3249403, 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_Th(Re2Ge)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.42004439
_cell_length_b   7.42004396
_cell_length_c   4.13977911
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   147.07876892
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th(Re2Ge)2
_chemical_formula_sum   'Th1 Re4 Ge2'
_cell_volume   123.87342350
_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  0.00000000  0.00000000  0.00000000  1.0
  Re  Re1  1  0.69837063  0.30163037  0.00000000  1.0
  Re  Re2  1  0.30163037  0.69837063  0.00000000  1.0
  Re  Re3  1  0.80867437  0.19132563  0.50000100  1.0
  Re  Re4  1  0.19132563  0.80867437  0.50000100  1.0
  Ge  Ge5  1  0.58869214  0.41130786  0.50000100  1.0
  Ge  Ge6  1  0.41130786  0.58869214  0.50000100  1.0

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