OsPtCl2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631399 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

OsPtCl2

MP-ID

mp-631399

Elements

Sites

Density

11.4877

g/cm³

Volume

65.95

Å³

Cell a

4.5349

Cell b

4.5349

Cell c

4.5349

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 8)

2θ	d (Å)	I	hkl
24.03	3.7027	55.6	(1,1,1)
39.75	2.2675	100.0	(2,1,1)
46.99	1.9337	30.4	(2,2,1)
57.48	1.6033	16.9	(2,2,0)
63.20	1.4713	13.0	(3,2,2)
72.16	1.3091	34.3	(3,3,2)
77.31	1.2343	9.8	(3,3,3)
85.69	1.1337	11.2	(4,2,2)

Get direct link

Energy Properties

Formation Energy/atom

0.85348

eV/atom

Energy/atom

-4.39541

eV/atom

Energy above Hull

1.4395

eV/atom

Uncorrected Energy

-4.0884

eV/atom

Volume/atom

16.49

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

129.476

GPa

G_VRH

559.954

GPa

Young's Modulus E

688.020

GPa

Poisson Ratio ν

-0.386

Pugh Ratio K/G

0.231

Vickers Hardness Est.

446.548

GPa

Ductility

Ductile

Anisotropy

-5.130

Lame λ

-243.827

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cl · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

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

1.9675

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.657%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4609

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.250

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

Cl-rich Multi-Component

Matrix Element

Cl · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-5.1300

Homogeneous Poisson ν

-0.3860

Debye Temperature

916.5

Sound Velocity

7,408.3

m/s

Homogeneity

-0.3860

Related Tasks

Related computation task IDs (5)

aaadcptp aaadnzhy aaadtmdy aaaetgwt aaafizhe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631399

Reference Citation

The crystal structure and related material properties of OsPtCl2 were obtained from the Materials Project database (MP-ID: mp-631399, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_OsPtCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53490630
_cell_length_b   4.53490630
_cell_length_c   4.53490630
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   OsPtCl2
_chemical_formula_sum   'Os1 Pt1 Cl2'
_cell_volume   65.94622771
_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
  Os  Os0  1  0.50000000  0.50000000  0.50000000  1.0
  Pt  Pt1  1  0.75000000  0.75000000  0.75000000  1.0
  Cl  Cl2  1  0.00000000  0.00000000  0.00000000  1.0
  Cl  Cl3  1  0.25000000  0.25000000  0.25000000  1.0

Get direct link