ThSbTe

High-Entropy Materials HEA Elasticity Data ELA

MP-ID: mp-1019361 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

ThSbTe

MP-ID

mp-1019361

Elements

Sites

Density

8.7978

g/cm³

Volume

181.72

Å³

Cell a

4.4495

Cell b

4.4495

Cell c

9.1788

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

Yes

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
9.64	9.1788	1.4	(0,0,1)
19.34	4.5894	9.3	(0,0,2)
22.20	4.0039	41.9	(1,0,1)
27.93	3.1946	10.9	(1,0,2)
28.37	3.1463	34.8	(1,1,0)
29.19	3.0596	23.8	(0,0,3)
30.02	2.9763	60.2	(1,1,1)
34.56	2.5950	100.0	(1,1,2)
35.61	2.5211	65.8	(1,0,3)
39.26	2.2947	6.4	(0,0,4)
40.55	2.2248	58.1	(2,0,0)
44.42	2.0395	1.4	(1,0,4)
45.30	2.0019	4.6	(2,0,2)
46.71	1.9447	12.8	(2,1,1)
49.96	1.8257	4.2	(2,1,2)
50.74	1.7994	20.4	(2,0,3)
54.04	1.6970	21.6	(1,0,5)
55.05	1.6681	38.4	(2,1,3)
57.72	1.5973	8.5	(2,0,4)
58.18	1.5856	3.6	(1,1,5)
58.69	1.5731	19.7	(2,2,0)
61.70	1.5034	1.1	(2,1,4)
62.40	1.4881	1.9	(2,2,2)
63.54	1.4642	2.7	(3,0,1)

Get direct link

Energy Properties

Formation Energy/atom

-1.18360

eV/atom

Energy/atom

-6.07899

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-42.7523

eV/atom

Volume/atom

30.29

Å³

c/a Ratio

2.0629

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

69.097

GPa

G_VRH

31.492

GPa

Young's Modulus E

82.016

GPa

Poisson Ratio ν

0.302

Pugh Ratio K/G

2.194

Vickers Hardness Est.

3.001

GPa

Ductility

Brittle

Anisotropy

0.495

Lame λ

48.102

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

11.481%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3659

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

0.4950

Homogeneous Poisson ν

0.3020

Debye Temperature

319.2

Sound Velocity

2,113.9

m/s

Homogeneity

0.3020

Related Tasks

Related computation task IDs (5)

aaadmrax aaadsrlj aaaemgdg aaaeuizf aaafihuq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1019361

Reference Citation

The crystal structure and related material properties of ThSbTe were obtained from the Materials Project database (MP-ID: mp-1019361, 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_ThSbTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.44950425
_cell_length_b   4.44950425
_cell_length_c   9.17878300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThSbTe
_chemical_formula_sum   'Th2 Sb2 Te2'
_cell_volume   181.72235422
_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  0.73661889  1.0
  Th  Th1  1  0.25000000  0.25000000  0.26338111  1.0
  Sb  Sb2  1  0.75000000  0.25000000  -0.00000000  1.0
  Sb  Sb3  1  0.25000000  0.75000000  -0.00000000  1.0
  Te  Te4  1  0.75000000  0.75000000  0.36983515  1.0
  Te  Te5  1  0.25000000  0.25000000  0.63016485  1.0

Get direct link