ThSbSe

High-Entropy Materials HEA Elasticity Data ELA

MP-ID: mp-1019359 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

ThSbSe

MP-ID

mp-1019359

Elements

Sites

Density

8.8664

g/cm³

Volume

162.10

Å³

Cell a

4.3023

Cell b

4.3023

Cell c

8.7575

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
10.10	8.7575	2.2	(0,0,1)
20.28	4.3788	7.1	(0,0,2)
23.03	3.8615	70.3	(1,0,1)
29.36	3.0422	25.5	(1,1,0)
30.63	2.9192	34.4	(0,0,3)
31.12	2.8737	65.8	(1,1,1)
35.95	2.4984	100.0	(1,1,2)
37.22	2.4156	44.3	(1,0,3)
41.23	2.1894	5.8	(0,0,4)
42.00	2.1511	53.3	(2,0,0)
42.94	2.1063	2.9	(1,1,3)
46.54	1.9513	10.6	(1,0,4)
47.07	1.9307	3.6	(2,0,2)
48.44	1.8792	20.9	(2,1,1)
52.87	1.7317	29.7	(2,0,3)
56.75	1.6222	7.9	(1,0,5)
57.36	1.6065	25.8	(2,1,3)
60.32	1.5344	7.7	(2,0,4)
60.90	1.5211	17.9	(2,2,0)
61.05	1.5179	14.4	(1,1,5)
64.47	1.4453	8.2	(2,1,4)
64.90	1.4369	1.5	(2,2,2)
66.01	1.4152	4.3	(3,0,1)
67.80	1.3822	12.3	(1,0,6)

Get direct link

Energy Properties

Formation Energy/atom

-1.44835

eV/atom

Energy/atom

-39.27940

eV/atom

Energy above Hull

0.0249

eV/atom

Uncorrected Energy

-39.2794

eV/atom

Volume/atom

27.02

Å³

c/a Ratio

2.0356

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

78.808

GPa

G_VRH

39.448

GPa

Young's Modulus E

101.422

GPa

Poisson Ratio ν

0.286

Pugh Ratio K/G

1.998

Vickers Hardness Est.

4.640

GPa

Ductility

Brittle

Anisotropy

0.889

Lame λ

52.509

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

18.111%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5137

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

0.8890

Homogeneous Poisson ν

0.2860

Debye Temperature

356.0

Sound Velocity

2,351.8

m/s

Homogeneity

0.2860

Related Tasks

Related computation task IDs (5)

aaadmwpe aaadszcm aaaemmjj aaaeusbe aaafbozm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1019359

Reference Citation

The crystal structure and related material properties of ThSbSe were obtained from the Materials Project database (MP-ID: mp-1019359, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_ThSbSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.30227869
_cell_length_b   4.30227869
_cell_length_c   8.75749016
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThSbSe
_chemical_formula_sum   'Th2 Sb2 Se2'
_cell_volume   162.09765674
_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  0.71691701  1.0
  Th  Th1  1  0.25000000  0.25000000  0.28308299  1.0
  Sb  Sb2  1  0.75000000  0.25000000  -0.00000000  1.0
  Sb  Sb3  1  0.25000000  0.75000000  -0.00000000  1.0
  Se  Se4  1  0.75000000  0.75000000  0.36916175  1.0
  Se  Se5  1  0.25000000  0.25000000  0.63083825  1.0

Get direct link