Pt(Cl3O)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1095163 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Pt(Cl3O)2

MP-ID

mp-1095163

Elements

Sites

Density

3.7662

g/cm³

Volume

193.91

Å³

Cell a

6.4969

Cell b

6.4969

Cell c

6.4969

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 23)

2θ	d (Å)	I	hkl
16.71	5.3047	100.0	(1,0,0)
19.32	4.5940	79.2	(1,1,0)
27.46	3.2484	29.1	(2,1,1)
32.32	2.7703	60.6	(2,1,0)
33.79	2.6523	1.6	(2,0,0)
39.22	2.2970	46.0	(2,2,0)
42.91	2.1079	28.0	(3,2,2)
44.08	2.0545	37.1	(3,2,1)
48.54	1.8755	13.0	(3,3,2)
51.70	1.7682	22.1	(3,3,1)
56.67	1.6242	28.7	(4,2,2)
59.52	1.5531	21.9	(4,3,2)
60.45	1.5313	18.5	(4,3,3)
64.10	1.4527	5.7	(4,3,1)
66.76	1.4012	7.7	(4,1,0)
71.09	1.3262	9.4	(4,0,0)
73.63	1.2866	11.8	(5,2,2)
74.47	1.2741	8.2	(5,3,2)
77.79	1.2278	6.4	(5,2,1)
80.25	1.1962	14.0	(5,4,2)
84.33	1.1485	4.5	(4,4,0)
86.75	1.1225	3.9	(5,5,3)
87.56	1.1142	11.4	(5,5,4)

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Energy Properties

Formation Energy/atom

0.64479

eV/atom

Energy/atom

-2.36168

eV/atom

Energy above Hull

1.1427

eV/atom

Uncorrected Energy

-2.2090

eV/atom

Volume/atom

21.55

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0736

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000380

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cl · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.517%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3197

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.379

Family

Cl-rich Multi-Component

Matrix Element

Cl · 0.667

Related Tasks

Related computation task IDs (5)

aaaddbhk aaadndkt aaadsosu aaaeubgx aaafcrtu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1095163

Reference Citation

The crystal structure and related material properties of Pt(Cl3O)2 were obtained from the Materials Project database (MP-ID: mp-1095163, 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_Pt(Cl3O)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.49686882
_cell_length_b   6.49686882
_cell_length_c   6.49686882
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pt(Cl3O)2
_chemical_formula_sum   'Pt1 Cl6 O2'
_cell_volume   193.90870060
_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
  Pt  Pt0  1  0.00000000  0.00000000  0.00000000  1.0
  Cl  Cl1  1  0.75037800  0.75037800  0.24962200  1.0
  Cl  Cl2  1  0.24962200  0.75037800  0.24962200  1.0
  Cl  Cl3  1  0.75037800  0.24962200  0.24962200  1.0
  Cl  Cl4  1  0.24962200  0.24962200  0.75037800  1.0
  Cl  Cl5  1  0.75037800  0.24962200  0.75037800  1.0
  Cl  Cl6  1  0.24962200  0.75037800  0.75037800  1.0
  O  O7  1  0.75000000  0.75000000  0.75000000  1.0
  O  O8  1  0.25000000  0.25000000  0.25000000  1.0

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