ThAlRh

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1080785 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

ThAlRh

MP-ID

mp-1080785

Elements

Sites

Density

9.7546

g/cm³

Volume

184.83

Å³

Cell a

7.1732

Cell b

7.1732

Cell c

4.1479

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

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
14.26	6.2121	15.7	(1,0,-1,0)
21.42	4.1479	28.3	(0,0,0,1)
24.82	3.5866	33.9	(2,-1,-1,0)
28.74	3.1061	23.6	(2,0,-2,0)
28.74	3.1061	11.8	(2,-2,0,0)
33.02	2.7130	86.1	(2,-1,-1,1)
36.13	2.4863	100.0	(2,0,-2,1)
38.34	2.3480	25.6	(3,-1,-2,0)
43.64	2.0740	23.0	(0,0,0,2)
43.71	2.0707	16.0	(3,0,-3,0)
44.33	2.0433	19.5	(3,-1,-2,1)
46.14	1.9672	1.9	(1,0,-1,2)
50.86	1.7954	10.3	(2,-1,-1,2)
50.92	1.7933	8.8	(4,-2,-2,0)
53.10	1.7248	13.4	(2,0,-2,2)
53.16	1.7229	24.4	(4,-1,-3,0)
55.85	1.6460	1.6	(4,-2,-2,1)
57.96	1.5911	22.7	(4,-1,-3,1)
57.96	1.5911	11.3	(4,-3,-1,1)
59.47	1.5544	14.5	(3,-1,-2,2)
63.48	1.4654	10.5	(3,0,-3,2)
64.02	1.4544	1.1	(4,0,-4,1)
65.49	1.4252	1.9	(5,-2,-3,0)
67.78	1.3826	1.4	(0,0,0,3)

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Energy Properties

Formation Energy/atom

-0.95463

eV/atom

Energy/atom

-35.73583

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.7358

eV/atom

Volume/atom

20.54

Å³

c/a Ratio

0.5783

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

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

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

2.8399

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.067%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4090

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.667

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

Th-rich Multi-Component

Matrix Element

Th · 0.333

Related Tasks

Related computation task IDs (5)

aaadnbyv aaadsyvl aaaemewq aaaeubgw aaafskgl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1080785

Reference Citation

The crystal structure and related material properties of ThAlRh were obtained from the Materials Project database (MP-ID: mp-1080785, 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_ThAlRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.17314651
_cell_length_b   7.17314651
_cell_length_c   4.14790412
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999418
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThAlRh
_chemical_formula_sum   'Th3 Al3 Rh3'
_cell_volume   184.83268340
_cell_formula_units_Z   3
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  0.42000776  0.50000000  1.0
  Th  Th1  1  0.57999224  0.57999224  0.50000000  1.0
  Th  Th2  1  0.42000776  0.00000000  0.50000000  1.0
  Al  Al3  1  0.00000000  0.77328275  0.00000000  1.0
  Al  Al4  1  0.22671725  0.22671725  -0.00000000  1.0
  Al  Al5  1  0.77328275  0.00000000  -0.00000000  1.0
  Rh  Rh6  1  0.33333300  0.66666700  0.00000000  1.0
  Rh  Rh7  1  0.66666700  0.33333300  0.00000000  1.0
  Rh  Rh8  1  -0.00000000  0.00000000  0.50000000  1.0

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