ThAsSe

High-Entropy Materials HEA Elasticity Data ELA

MP-ID: mp-1019357 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

ThAsSe

MP-ID

mp-1019357

Elements

Sites

Density

8.7516

g/cm³

Volume

146.45

Å³

Cell a

4.1401

Cell b

4.1401

Cell c

8.5440

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
20.79	4.2720	25.0	(0,0,2)
23.88	3.7258	88.8	(1,0,1)
30.06	2.9730	3.6	(1,0,2)
30.54	2.9275	46.4	(1,1,0)
31.41	2.8480	16.2	(0,0,3)
32.33	2.7695	36.0	(1,1,1)
37.23	2.4149	100.0	(1,1,2)
38.36	2.3464	71.1	(1,0,3)
42.31	2.1360	8.5	(0,0,4)
43.73	2.0701	50.2	(2,0,0)
44.38	2.0414	1.0	(1,1,3)
47.92	1.8983	2.0	(1,0,4)
48.89	1.8629	11.5	(2,0,2)
50.43	1.8095	25.6	(2,1,1)
53.07	1.7255	1.4	(1,1,4)
53.98	1.6988	1.3	(2,1,2)
54.83	1.6745	13.3	(2,0,3)
58.43	1.5796	21.8	(1,0,5)
59.55	1.5523	40.2	(2,1,3)
62.48	1.4865	11.0	(2,0,4)
62.98	1.4758	3.6	(1,1,5)
63.56	1.4638	16.6	(2,2,0)
66.87	1.3991	1.5	(2,1,4)
67.66	1.3847	4.5	(2,2,2)

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Energy Properties

Formation Energy/atom

-1.64467

eV/atom

Energy/atom

-35.80946

eV/atom

Energy above Hull

0.0059

eV/atom

Uncorrected Energy

-35.8095

eV/atom

Volume/atom

24.41

Å³

c/a Ratio

2.0637

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

86.821

GPa

G_VRH

41.691

GPa

Young's Modulus E

107.816

GPa

Poisson Ratio ν

0.293

Pugh Ratio K/G

2.082

Vickers Hardness Est.

4.516

GPa

Ductility

Brittle

Anisotropy

0.052

Lame λ

59.027

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

22.420%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5243

smaller = more stable mixing

VEC

3.000

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

0.0520

Homogeneous Poisson ν

0.2930

Homogeneity

0.2930

Related Tasks

Related computation task IDs (5)

aaadmmri aaadsxwg aaaegulb aaaeqwnl aaafjifk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1019357

Reference Citation

The crystal structure and related material properties of ThAsSe were obtained from the Materials Project database (MP-ID: mp-1019357, 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_ThAsSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.14012068
_cell_length_b   4.14012068
_cell_length_c   8.54400688
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThAsSe
_chemical_formula_sum   'Th2 As2 Se2'
_cell_volume   146.44939788
_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  0.73682672  1.0
  Th  Th1  1  0.25000000  0.25000000  0.26317328  1.0
  As  As2  1  0.75000000  0.25000000  -0.00000000  1.0
  As  As3  1  0.25000000  0.75000000  -0.00000000  1.0
  Se  Se4  1  0.75000000  0.75000000  0.36928413  1.0
  Se  Se5  1  0.25000000  0.25000000  0.63071587  1.0

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