SiSbOs2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631368 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

SiSbOs2

MP-ID

mp-631368

Elements

Sites

Density

13.4330

g/cm³

Volume

65.55

Å³

Cell a

4.5259

Cell b

4.5259

Cell c

4.5259

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

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 11)

2θ	d (Å)	I	hkl
24.08	3.6954	25.6	(1,1,1)
27.88	3.2003	4.0	(1,1,0)
39.84	2.2630	100.0	(2,1,1)
47.09	1.9299	13.6	(2,2,1)
49.32	1.8477	1.1	(2,2,2)
57.60	1.6002	17.1	(2,2,0)
63.34	1.4684	5.7	(3,2,2)
65.18	1.4312	1.4	(3,2,1)
72.32	1.3065	34.8	(3,3,2)
77.49	1.2318	4.3	(3,3,3)
85.90	1.1315	11.4	(4,2,2)

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Energy Properties

Formation Energy/atom

0.81391

eV/atom

Energy/atom

-34.29873

eV/atom

Energy above Hull

1.0417

eV/atom

Uncorrected Energy

-7.1548

eV/atom

Volume/atom

16.39

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0231

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000350

μB/Å³

Elastic Properties

K_VRH

190.764

GPa

G_VRH

-176.459

GPa

Young's Modulus E

GPa

Poisson Ratio ν

1.169

Pugh Ratio K/G

-1.081

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

16.591

Lame λ

308.403

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Os · 0.500

Element Family

5d-TM

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

2.5583

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.594%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1244

smaller = more stable mixing

VEC

6.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

7.774

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

Os · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

16.5910

Homogeneous Poisson ν

1.1690

Homogeneity

1.1690

Related Tasks

Related computation task IDs (5)

aaaddsuh aaadnyvq aaadwizo aaaetcrt aaafjdnb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631368

Reference Citation

The crystal structure and related material properties of SiSbOs2 were obtained from the Materials Project database (MP-ID: mp-631368, 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_SiSbOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52590342
_cell_length_b   4.52590342
_cell_length_c   4.52590342
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiSbOs2
_chemical_formula_sum   'Si1 Sb1 Os2'
_cell_volume   65.55424937
_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  0.75000000  0.75000000  0.75000000  1.0
  Sb  Sb1  1  0.50000000  0.50000000  0.50000000  1.0
  Os  Os2  1  0.00000000  0.00000000  0.00000000  1.0
  Os  Os3  1  0.25000000  0.25000000  0.25000000  1.0

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