TaGeRh

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-972224 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

TaGeRh

MP-ID

mp-972224

Elements

Sites

Density

12.9223

g/cm³

Volume

183.24

Å³

Cell a

6.4350

Cell b

3.8335

Cell c

7.4282

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

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
23.96	3.7141	2.2	(0,0,2)
26.16	3.4066	13.0	(0,1,1)
27.73	3.2175	5.9	(2,0,0)
30.27	2.9524	1.0	(2,0,1)
36.46	2.4645	31.2	(2,1,0)
36.46	2.4641	91.8	(1,1,2)
36.96	2.4319	18.2	(2,0,2)
38.49	2.3391	100.0	(2,1,1)
38.98	2.3109	39.8	(1,0,3)
43.51	2.0799	28.1	(0,1,3)
43.94	2.0608	20.7	(3,0,1)
44.10	2.0535	1.7	(2,1,2)
45.85	1.9791	17.5	(1,1,3)
46.27	1.9623	6.8	(2,0,3)
47.43	1.9167	39.3	(0,2,0)
49.04	1.8575	17.3	(3,0,2)
49.06	1.8571	3.9	(0,0,4)
50.27	1.8151	3.0	(3,1,1)
51.20	1.7842	1.2	(1,0,4)
52.38	1.7467	1.4	(2,1,3)
54.93	1.6716	1.3	(3,1,2)
55.83	1.6467	1.9	(2,2,0)
56.79	1.6213	5.6	(3,0,3)
56.92	1.6176	8.1	(1,1,4)

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Energy Properties

Formation Energy/atom

-0.58421

eV/atom

Energy/atom

-29.45089

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.4509

eV/atom

Volume/atom

15.27

Å³

c/a Ratio

1.1544

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

Ta · 0.333

Element Family

5d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

1.0331

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.372%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3234

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.858

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Ta-rich Multi-Component

Matrix Element

Ta · 0.333

Related Tasks

Related computation task IDs (5)

aaadnalm aaadszmz aaaelmxu aaaetwys aaafiesn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-972224

Reference Citation

The crystal structure and related material properties of TaGeRh were obtained from the Materials Project database (MP-ID: mp-972224, 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_TaGeRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.43496471
_cell_length_b   3.83345445
_cell_length_c   7.42821063
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaGeRh
_chemical_formula_sum   'Ta4 Ge4 Rh4'
_cell_volume   183.24017025
_cell_formula_units_Z   4
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
  Ta  Ta0  1  0.52821655  0.75000000  0.17803020  1.0
  Ta  Ta1  1  0.02821655  0.75000000  0.32196980  1.0
  Ta  Ta2  1  0.97178445  0.25000000  0.67802920  1.0
  Ta  Ta3  1  0.47178445  0.25000000  0.82196980  1.0
  Ge  Ge4  1  0.24054782  0.25000000  0.12416366  1.0
  Ge  Ge5  1  0.74054882  0.25000000  0.37583634  1.0
  Ge  Ge6  1  0.25945218  0.75000000  0.62416366  1.0
  Ge  Ge7  1  0.75945118  0.75000000  0.87583634  1.0
  Rh  Rh8  1  0.85655672  0.25000000  0.06296950  1.0
  Rh  Rh9  1  0.35655772  0.25000000  0.43703050  1.0
  Rh  Rh10  1  0.64344228  0.75000000  0.56296850  1.0
  Rh  Rh11  1  0.14344228  0.75000000  0.93703050  1.0

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