Th(SiOs)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-3166 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Th(SiOs)2

MP-ID

mp-3166

Elements

Sites

Density

12.7462

g/cm³

Volume

87.11

Å³

Cell a

4.2276

Cell b

4.2276

Cell c

5.7178

α Angle

111.70

β Angle

111.70

γ Angle

90.00

Space Group

I4/mmm

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
18.20	4.8742	11.9	(0,0,1)
22.93	3.8785	18.5	(1,0,0)
22.93	3.8785	18.5	(0,1,-1)
29.89	2.9893	1.2	(1,1,-1)
29.89	2.9893	1.2	(1,-1,0)
34.82	2.5763	21.3	(1,0,1)
34.82	2.5763	7.1	(0,1,1)
35.22	2.5483	100.0	(1,1,-2)
35.22	2.5483	33.3	(1,-1,-1)
36.88	2.4371	24.6	(0,0,2)
42.78	2.1138	23.9	(2,0,-1)
42.78	2.1138	23.9	(0,2,-1)
46.85	1.9393	2.0	(2,0,0)
46.85	1.9393	2.0	(0,2,-2)
48.18	1.8889	6.6	(1,-1,2)
49.08	1.8560	5.3	(2,1,-1)
49.08	1.8560	5.3	(1,2,-2)
51.63	1.7705	8.4	(1,0,2)
56.30	1.6342	1.8	(2,1,0)
56.30	1.6342	9.1	(2,-1,1)
56.30	1.6342	3.6	(1,2,0)
57.73	1.5968	13.9	(2,0,1)
57.73	1.5968	6.9	(0,2,-3)
57.73	1.5968	6.9	(0,2,1)

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Energy Properties

Formation Energy/atom

-0.85074

eV/atom

Energy/atom

-40.24939

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-40.2494

eV/atom

Volume/atom

17.42

Å³

c/a Ratio

1.3525

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

183.234

GPa

G_VRH

94.675

GPa

Young's Modulus E

242.295

GPa

Poisson Ratio ν

0.280

Pugh Ratio K/G

1.935

Vickers Hardness Est.

10.231

GPa

Ductility

Brittle

Anisotropy

0.150

Lame λ

120.117

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.400

Element Family

Metalloid-Nonmetal

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

10.9951

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.850%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3286

smaller = more stable mixing

VEC

5.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.931

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.441

Family

Si-rich Multi-Component

Matrix Element

Si · 0.400

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1500

Homogeneous Poisson ν

0.2800

Debye Temperature

401.8

Sound Velocity

3,036.5

m/s

Homogeneity

0.2800

Related Tasks

Related computation task IDs (5)

aaadmifg aaadspdu aaaegvzt aaaesnim aaafxgyu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3166

Reference Citation

The crystal structure and related material properties of Th(SiOs)2 were obtained from the Materials Project database (MP-ID: mp-3166, 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…

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Raw CIF Data

# generated using pymatgen
data_Th(SiOs)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.22755600
_cell_length_b   4.22755450
_cell_length_c   5.71783692
_cell_angle_alpha   111.69596963
_cell_angle_beta   111.69596826
_cell_angle_gamma   89.99999400
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th(SiOs)2
_chemical_formula_sum   'Th1 Si2 Os2'
_cell_volume   87.11227858
_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
  Th  Th0  1  -0.00000000  0.00000000  -0.00000000  1.0
  Si  Si1  1  0.63202097  0.63202097  0.26404293  1.0
  Si  Si2  1  0.36797903  0.36797903  0.73595707  1.0
  Os  Os3  1  0.75000000  0.25000000  0.50000000  1.0
  Os  Os4  1  0.25000000  0.75000000  0.50000000  1.0

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