CdPOs2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-631403 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

CdPOs2

MP-ID

mp-631403

Elements

Sites

Density

13.8380

g/cm³

Volume

62.86

Å³

Cell a

4.4630

Cell b

4.4630

Cell c

4.4630

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 10)

2θ	d (Å)	I	hkl
24.43	3.6441	26.3	(1,1,1)
28.28	3.1559	3.4	(1,1,0)
40.42	2.2315	100.0	(2,1,1)
47.79	1.9031	14.1	(2,2,1)
58.49	1.5779	16.8	(2,2,0)
64.34	1.4480	6.0	(3,2,2)
66.22	1.4113	1.2	(3,2,1)
73.51	1.2884	34.3	(3,3,2)
78.79	1.2147	4.5	(3,3,3)
87.41	1.1158	11.3	(4,2,2)

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Energy Properties

Formation Energy/atom

0.84402

eV/atom

Energy/atom

-32.92536

eV/atom

Energy above Hull

1.0718

eV/atom

Uncorrected Energy

-6.3212

eV/atom

Volume/atom

15.72

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0024

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

Elastic data not available

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

1.8694

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.050%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2194

smaller = more stable mixing

VEC

8.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

8.697

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.269

Family

Interstitial Alloy

Matrix Element

Os · 0.500

Related Tasks

Related computation task IDs (5)

aaadhptc aaadntue aaaduscv aaaetevw aaafczld

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631403

Reference Citation

The crystal structure and related material properties of CdPOs2 were obtained from the Materials Project database (MP-ID: mp-631403, 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_CdPOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.46304304
_cell_length_b   4.46304304
_cell_length_c   4.46304304
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdPOs2
_chemical_formula_sum   'Cd1 P1 Os2'
_cell_volume   62.86055744
_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
  Cd  Cd0  1  0.50000000  0.50000000  0.50000000  1.0
  P  P1  1  0.75000000  0.75000000  0.75000000  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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