Si3MoPt2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-978568 · Space group: Pmc2_1 (#26)

Materials Project API

Basic Information

Formula

Si3MoPt2

MP-ID

mp-978568

Elements

Sites

Density

10.7202

g/cm³

Volume

176.70

Å³

Cell a

3.4915

Cell b

9.2042

Cell c

5.4984

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmc2_1

Point Group

mm2

Crystal System

Orthorhombic

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
9.61	9.2042	24.9	(0,1,0)
18.80	4.7203	56.1	(0,1,1)
25.24	3.5291	3.8	(0,2,1)
25.51	3.4915	3.3	(1,0,0)
27.32	3.2645	81.5	(1,1,0)
29.11	3.0681	36.8	(0,3,0)
31.88	2.8070	13.2	(1,1,1)
32.18	2.7816	77.8	(1,2,0)
32.57	2.7492	69.7	(0,0,2)
33.45	2.6792	14.1	(0,3,1)
34.03	2.6342	4.3	(0,1,2)
36.19	2.4820	6.6	(1,2,1)
39.15	2.3010	6.4	(0,4,0)
41.82	2.1600	7.3	(1,0,2)
42.53	2.1255	100.0	(1,3,1)
42.59	2.1227	36.1	(0,4,1)
43.01	2.1028	72.9	(1,1,2)
44.24	2.0475	37.2	(0,3,2)
46.44	1.9553	62.4	(1,2,2)
47.31	1.9213	6.0	(1,4,0)
50.31	1.8138	2.3	(1,4,1)
50.79	1.7975	8.4	(0,1,3)
51.81	1.7645	6.7	(0,4,2)
52.41	1.7457	30.8	(2,0,0)

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Energy Properties

Formation Energy/atom

-0.65269

eV/atom

Energy/atom

-26.54748

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.5475

eV/atom

Volume/atom

14.72

Å³

c/a Ratio

1.5748

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

193.812

GPa

G_VRH

94.134

GPa

Young's Modulus E

243.052

GPa

Poisson Ratio ν

0.291

Pugh Ratio K/G

2.059

Vickers Hardness Est.

9.266

GPa

Ductility

Brittle

Anisotropy

0.395

Lame λ

131.056

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.6081

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.594%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1746

smaller = more stable mixing

VEC

6.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-27.746

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.518

Family

Interstitial Alloy

Matrix Element

Si · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3950

Homogeneous Poisson ν

0.2910

Debye Temperature

401.5

Sound Velocity

3,306.2

m/s

Homogeneity

0.2910

Related Tasks

Related computation task IDs (5)

aaadmgjg aaadsvaa aaaemvns aaaetyvf aaafwzkd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-978568

Reference Citation

The crystal structure and related material properties of Si3MoPt2 were obtained from the Materials Project database (MP-ID: mp-978568, 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_Si3MoPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.49148667
_cell_length_b   9.20416689
_cell_length_c   5.49838402
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si3MoPt2
_chemical_formula_sum   'Si6 Mo2 Pt4'
_cell_volume   176.69731153
_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
  Si  Si0  1  0.49999900  0.43479031  0.17153684  1.0
  Si  Si1  1  0.49999900  0.77805235  0.18443195  1.0
  Si  Si2  1  -0.00000000  0.12687572  0.34467240  1.0
  Si  Si3  1  0.49999900  0.56520869  0.67153684  1.0
  Si  Si4  1  0.49999900  0.22194665  0.68443095  1.0
  Si  Si5  1  -0.00000000  0.87312428  0.84467240  1.0
  Mo  Mo6  1  0.00000000  0.60494170  0.99979769  1.0
  Mo  Mo7  1  0.00000000  0.39505830  0.49979769  1.0
  Pt  Pt8  1  0.00000000  0.28520035  0.00068416  1.0
  Pt  Pt9  1  0.49999900  0.02931976  0.00017796  1.0
  Pt  Pt10  1  -0.00000000  0.71479865  0.50068516  1.0
  Pt  Pt11  1  0.49999900  0.97068024  0.50017696  1.0

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