Th5As12Ru19

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3295594 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Th5As12Ru19

MP-ID

mp-3295594

Elements

Sites

Density

11.0398

g/cm³

Volume

598.58

Å³

Cell a

12.9999

Cell b

12.9999

Cell c

4.0899

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
15.74	5.6291	1.6	(2,0,-2,0)
20.88	4.2552	1.7	(3,-1,-2,0)
23.14	3.8441	2.6	(1,0,-1,1)
25.74	3.4617	4.6	(2,-1,-1,1)
27.44	3.2500	4.3	(4,-2,-2,0)
28.59	3.1225	7.5	(4,-1,-3,0)
30.31	2.9487	7.9	(3,-1,-2,1)
32.38	2.7651	14.9	(3,0,-3,1)
34.73	2.5828	4.4	(5,-2,-3,0)
35.27	2.5445	100.0	(4,-2,-2,1)
36.19	2.4819	35.5	(4,-1,-3,1)
36.58	2.4567	21.6	(5,-1,-4,0)
38.84	2.3186	5.3	(4,0,-4,1)
40.04	2.2516	9.6	(5,0,-5,0)
41.69	2.1666	1.9	(6,-3,-3,0)
42.49	2.1276	4.5	(6,-2,-4,0)
42.95	2.1060	5.8	(5,-1,-4,1)
44.29	2.0450	30.3	(0,0,0,2)
44.82	2.0220	9.7	(6,-1,-5,0)
46.01	1.9725	6.8	(5,0,-5,1)
47.49	1.9146	7.4	(6,-3,-3,1)
48.52	1.8764	21.5	(6,0,-6,0)
49.23	1.8508	1.7	(7,-3,-4,0)
50.34	1.8126	2.2	(6,-1,-5,1)

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Energy Properties

Formation Energy/atom

-0.64121

eV/atom

Energy/atom

-29.16712

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.1671

eV/atom

Volume/atom

16.63

Å³

c/a Ratio

0.3146

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0014

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

Ru · 0.528

Element Family

4d-TM

Solute Fraction

0.472

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9777

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1284

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.182%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3087

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8899

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.459

Family

Ru-rich Multi-Component

Matrix Element

Ru · 0.528

Related Tasks

Related computation task IDs (1)

aaahfndq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295594

Reference Citation

The crystal structure and related material properties of Th5As12Ru19 were obtained from the Materials Project database (MP-ID: mp-3295594, 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_Th5As12Ru19
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.99985407
_cell_length_b   12.99985418
_cell_length_c   4.08993558
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999722
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th5As12Ru19
_chemical_formula_sum   'Th5 As12 Ru19'
_cell_volume   598.58257394
_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  0.18877785  0.18877785  0.50000000  1.0
  Th  Th1  1  0.81122215  0.00000000  0.50000000  1.0
  Th  Th2  1  0.00000000  0.81122215  0.50000000  1.0
  Th  Th3  1  0.33333300  0.66666700  0.00000000  1.0
  Th  Th4  1  0.66666700  0.33333300  0.00000000  1.0
  As  As5  1  0.81587861  0.81587861  0.00000000  1.0
  As  As6  1  0.18412139  1.00000000  0.00000000  1.0
  As  As7  1  1.00000000  0.18412139  0.00000000  1.0
  As  As8  1  0.16867683  0.47621658  0.50000000  1.0
  As  As9  1  0.52378342  0.69246125  0.50000000  1.0
  As  As10  1  0.30753875  0.83132317  0.50000000  1.0
  As  As11  1  0.69246125  0.52378342  0.50000000  1.0
  As  As12  1  0.83132317  0.30753875  0.50000000  1.0
  As  As13  1  0.47621658  0.16867683  0.50000000  1.0
  As  As14  1  0.37587434  0.37587434  0.00000000  1.0
  As  As15  1  0.62412566  0.00000000  0.00000000  1.0
  As  As16  1  0.00000000  0.62412566  0.00000000  1.0
  Ru  Ru17  1  0.55960243  0.55960243  0.00000000  1.0
  Ru  Ru18  1  0.44039757  1.00000000  0.00000000  1.0
  Ru  Ru19  1  1.00000000  0.44039757  0.00000000  1.0
  Ru  Ru20  1  0.71804678  0.71804678  0.50000000  1.0
  Ru  Ru21  1  0.28195322  1.00000000  0.50000000  1.0
  Ru  Ru22  1  1.00000000  0.28195322  0.50000000  1.0
  Ru  Ru23  1  0.18386773  0.37642912  0.00000000  1.0
  Ru  Ru24  1  0.62357088  0.80743861  0.00000000  1.0
  Ru  Ru25  1  0.19256139  0.81613227  0.00000000  1.0
  Ru  Ru26  1  0.80743861  0.62357088  0.00000000  1.0
  Ru  Ru27  1  0.81613227  0.19256139  0.00000000  1.0
  Ru  Ru28  1  0.37642912  0.18386773  0.00000000  1.0
  Ru  Ru29  1  0.36581654  0.49044774  0.50000000  1.0
  Ru  Ru30  1  0.50955226  0.87536680  0.50000000  1.0
  Ru  Ru31  1  0.12463320  0.63418346  0.50000000  1.0
  Ru  Ru32  1  0.87536680  0.50955226  0.50000000  1.0
  Ru  Ru33  1  0.63418346  0.12463320  0.50000000  1.0
  Ru  Ru34  1  0.49044774  0.36581654  0.50000000  1.0
  Ru  Ru35  1  0.00000000  0.00000000  0.00000000  1.0

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