SiTe2Os

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631362 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

SiTe2Os

MP-ID

mp-631362

Elements

Sites

Density

9.9548

g/cm³

Volume

78.99

Å³

Cell a

4.8160

Cell b

4.8160

Cell c

4.8160

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 9)

2θ	d (Å)	I	hkl
22.61	3.9323	27.2	(1,1,1)
37.34	2.4080	100.0	(2,1,1)
44.10	2.0536	14.8	(2,2,1)
53.84	1.7027	17.4	(2,2,0)
59.13	1.5625	6.3	(3,2,2)
67.35	1.3903	35.4	(3,3,2)
72.05	1.3108	4.7	(3,3,1)
79.63	1.2040	11.1	(4,2,2)
84.08	1.1513	4.8	(4,3,2)

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Energy Properties

Formation Energy/atom

0.76158

eV/atom

Energy/atom

-27.38678

eV/atom

Energy above Hull

1.0081

eV/atom

Uncorrected Energy

-4.9435

eV/atom

Volume/atom

19.75

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

111.294

GPa

G_VRH

36.429

GPa

Young's Modulus E

98.536

GPa

Poisson Ratio ν

0.352

Pugh Ratio K/G

3.055

Vickers Hardness Est.

1.436

GPa

Ductility

Brittle

Anisotropy

0.032

Lame λ

87.008

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Te · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.250

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

18.4500

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.113%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1090

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.754

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.309

Family

Interstitial Alloy

Matrix Element

Te · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0320

Homogeneous Poisson ν

0.3520

Debye Temperature

306.7

Sound Velocity

2,151.5

m/s

Homogeneity

0.3520

Related Tasks

Related computation task IDs (5)

aaadhpsv aaadnzvh aaadwntu aaaethyf aaafjbfa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631362

Reference Citation

The crystal structure and related material properties of SiTe2Os were obtained from the Materials Project database (MP-ID: mp-631362, 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_SiTe2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81602650
_cell_length_b   4.81602650
_cell_length_c   4.81602650
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiTe2Os
_chemical_formula_sum   'Si1 Te2 Os1'
_cell_volume   78.98627034
_cell_formula_units_Z   1
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
  Si  Si0  1  0.50000000  0.50000000  0.50000000  1.0
  Te  Te1  1  0.25000000  0.25000000  0.25000000  1.0
  Te  Te2  1  0.75000000  0.75000000  0.75000000  1.0
  Os  Os3  1  0.00000000  0.00000000  0.00000000  1.0

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