Th(GeRu)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-672310 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Th(GeRu)2

MP-ID

mp-672310

Elements

Sites

Density

10.5422

g/cm³

Volume

91.27

Å³

Cell a

4.2898

Cell b

4.2903

Cell c

5.8186

α Angle

111.71

β Angle

111.71

γ Angle

89.98

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
22.57	3.9396	21.1	(0,1,-1)
22.57	3.9391	21.0	(1,0,-1)
22.59	3.9358	20.8	(0,1,0)
22.59	3.9354	20.8	(1,0,0)
29.44	3.0340	21.4	(1,1,-1)
29.45	3.0330	21.4	(1,-1,0)
34.22	2.6205	61.5	(0,1,-2)
34.22	2.6203	61.6	(1,0,-2)
34.26	2.6171	61.4	(0,1,1)
34.26	2.6170	61.5	(1,0,1)
34.63	2.5902	88.9	(1,1,-2)
34.67	2.5875	88.6	(1,-1,1)
34.67	2.5874	88.7	(1,-1,-1)
34.69	2.5860	88.5	(1,1,0)
36.23	2.4796	35.6	(0,0,2)
42.12	2.1452	100.0	(0,2,-1)
42.13	2.1449	100.0	(2,0,-1)
47.30	1.9217	3.4	(1,1,-3)
47.35	1.9198	3.4	(1,-1,2)
47.35	1.9197	3.4	(1,-1,-2)
47.39	1.9182	3.4	(1,1,1)
48.29	1.8846	3.1	(1,2,-2)
48.30	1.8844	3.1	(2,1,-2)
48.32	1.8837	3.0	(1,-2,1)

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Energy Properties

Formation Energy/atom

-0.74994

eV/atom

Energy/atom

-31.16360

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.1636

eV/atom

Volume/atom

18.25

Å³

c/a Ratio

1.3564

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

Ge · 0.400

Element Family

PostTransition-Noble

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

4.3926

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.754%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3330

smaller = more stable mixing

VEC

5.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

3.894

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.441

Family

Ge-rich Multi-Component

Matrix Element

Ge · 0.400

Related Tasks

Related computation task IDs (5)

aaadmkpg aaadsvgq aaaemacl aaaeunps aaafsrht

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-672310

Reference Citation

The crystal structure and related material properties of Th(GeRu)2 were obtained from the Materials Project database (MP-ID: mp-672310, 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_Th(GeRu)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.28974656
_cell_length_b   4.29032391
_cell_length_c   5.81854551
_cell_angle_alpha   111.71182587
_cell_angle_beta   111.70642721
_cell_angle_gamma   89.98089498
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th(GeRu)2
_chemical_formula_sum   'Th1 Ge2 Ru2'
_cell_volume   91.27210807
_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  0.00175000  0.00055459  0.99982254  1.0
  Ge  Ge1  1  0.37008504  0.36908927  0.73687087  1.0
  Ge  Ge2  1  0.63296495  0.63188991  0.26277434  1.0
  Ru  Ru3  1  0.75126865  0.25060151  0.49973847  1.0
  Ru  Ru4  1  0.25170636  0.75036873  0.49990678  1.0

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