ThSiTe

High-Entropy Materials HEA Elasticity Data ELA

MP-ID: mp-1025053 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

ThSiTe

MP-ID

mp-1025053

Elements

Sites

Density

7.9761

g/cm³

Volume

161.44

Å³

Cell a

4.1596

Cell b

4.1596

Cell c

9.7832

α Angle

102.27

β Angle

102.27

γ Angle

90.00

Space Group

I4/mmm

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
9.48	9.3306	13.3	(0,0,1)
19.02	4.6653	53.0	(0,0,2)
21.89	4.0600	58.4	(1,0,0)
25.77	3.4577	2.1	(1,0,1)
28.70	3.1102	2.9	(0,0,3)
30.39	2.9413	100.0	(1,-1,0)
31.90	2.8052	18.8	(1,1,0)
32.22	2.7779	75.0	(1,0,2)
32.22	2.7779	75.0	(1,0,-3)
36.10	2.4881	76.7	(1,1,1)
38.60	2.3326	3.9	(0,0,4)
40.18	2.2445	27.5	(1,0,3)
43.51	2.0798	52.8	(2,0,-1)
44.64	2.0300	1.5	(2,0,0)
47.89	1.8996	10.5	(2,0,1)
47.89	1.8996	10.5	(2,0,-3)
48.80	1.8661	4.9	(0,0,5)
49.09	1.8557	15.0	(1,0,4)
49.09	1.8557	15.0	(1,0,-5)
49.22	1.8511	14.6	(2,1,-1)
49.90	1.8277	1.7	(1,-1,4)
55.17	1.6649	66.5	(2,1,1)
58.58	1.5757	1.4	(1,1,4)
58.58	1.5757	4.3	(1,-1,5)

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Energy Properties

Formation Energy/atom

-1.01292

eV/atom

Energy/atom

-36.90167

eV/atom

Energy above Hull

0.0152

eV/atom

Uncorrected Energy

-36.9017

eV/atom

Volume/atom

26.91

Å³

c/a Ratio

2.3520

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

0.001

GPa

G_VRH

-37.079

GPa

Young's Modulus E

GPa

Poisson Ratio ν

0.515

Pugh Ratio K/G

0.000

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

16,933.518

Lame λ

24.720

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

0.333

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

17.869%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3399

smaller = more stable mixing

VEC

3.333

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

16,933.5180

Homogeneous Poisson ν

0.5150

Homogeneity

0.5150

Related Tasks

Related computation task IDs (5)

aaadmodd aaadsocd aaaegqqv aaaeujsn aaafwwjb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025053

Reference Citation

The crystal structure and related material properties of ThSiTe were obtained from the Materials Project database (MP-ID: mp-1025053, 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_ThSiTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.15959056
_cell_length_b   4.15959056
_cell_length_c   9.78317916
_cell_angle_alpha   102.27410529
_cell_angle_beta   102.27410529
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThSiTe
_chemical_formula_sum   'Th2 Si2 Te2'
_cell_volume   161.43930093
_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  0.11986325  0.11986325  0.23972650  1.0
  Th  Th1  1  0.88013675  0.88013675  0.76027350  1.0
  Si  Si2  1  -0.00000000  0.50000000  0.00000000  1.0
  Si  Si3  1  0.50000000  -0.00000000  0.00000000  1.0
  Te  Te4  1  0.31148262  0.31148262  0.62296424  1.0
  Te  Te5  1  0.68851738  0.68851738  0.37703576  1.0

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