ThAsS

High-Entropy Materials HEA Elasticity Data ELA

MP-ID: mp-1019358 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

ThAsS

MP-ID

mp-1019358

Elements

Sites

Density

8.3190

g/cm³

Volume

135.34

Å³

Cell a

4.0269

Cell b

4.0269

Cell c

8.3464

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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
21.29	4.1732	16.5	(0,0,2)
24.54	3.6268	100.0	(1,0,1)
30.86	2.8978	3.2	(1,0,2)
31.42	2.8474	23.2	(1,1,0)
32.17	2.7821	16.6	(0,0,3)
33.24	2.6949	24.8	(1,1,1)
38.27	2.3521	71.9	(1,1,2)
39.36	2.2890	35.2	(1,0,3)
43.36	2.0866	6.9	(0,0,4)
45.03	2.0134	30.1	(2,0,0)
45.59	1.9900	2.2	(1,1,3)
49.18	1.8527	8.8	(1,0,4)
50.32	1.8134	7.4	(2,0,2)
51.94	1.7604	28.4	(2,1,1)
54.52	1.6831	1.2	(1,1,4)
55.58	1.6535	1.5	(2,1,2)
56.41	1.6311	13.3	(2,0,3)
59.99	1.5420	6.3	(1,0,5)
61.32	1.5118	19.5	(2,1,3)
64.29	1.4489	8.8	(2,0,4)
64.73	1.4401	10.6	(1,1,5)
65.57	1.4237	9.9	(2,2,0)
68.87	1.3633	6.6	(2,1,4)
69.80	1.3475	2.9	(2,2,2)

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Energy Properties

Formation Energy/atom

-1.74589

eV/atom

Energy/atom

-33.81817

eV/atom

Energy above Hull

0.0324

eV/atom

Uncorrected Energy

-33.8182

eV/atom

Volume/atom

22.56

Å³

c/a Ratio

2.0727

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

K_VRH

97.846

GPa

G_VRH

52.831

GPa

Young's Modulus E

134.318

GPa

Poisson Ratio ν

0.271

Pugh Ratio K/G

1.852

Vickers Hardness Est.

6.903

GPa

Ductility

Brittle

Anisotropy

0.299

Lame λ

62.625

GPa

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

25.497%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5347

smaller = more stable mixing

VEC

3.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2990

Homogeneous Poisson ν

0.2710

Debye Temperature

648.5

Sound Velocity

2,804.8

m/s

Homogeneity

0.2710

Related Tasks

Related computation task IDs (5)

aaadmihn aaadswxc aaaekvnf aaaeukgw aaafbyvl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1019358

Reference Citation

The crystal structure and related material properties of ThAsS were obtained from the Materials Project database (MP-ID: mp-1019358, 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_ThAsS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.02688767
_cell_length_b   4.02688767
_cell_length_c   8.34641818
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThAsS
_chemical_formula_sum   'Th2 As2 S2'
_cell_volume   135.34405080
_cell_formula_units_Z   2
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  0.75000000  0.75000000  0.72096824  1.0
  Th  Th1  1  0.25000000  0.25000000  0.27903176  1.0
  As  As2  1  0.75000000  0.25000000  0.00000000  1.0
  As  As3  1  0.25000000  0.75000000  0.00000000  1.0
  S  S4  1  0.75000000  0.75000000  0.36752614  1.0
  S  S5  1  0.25000000  0.25000000  0.63247386  1.0

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