CdSnPt6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202459 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

CdSnPt6

MP-ID

mp-3202459

Elements

Sites

Density

17.9335

g/cm³

Volume

129.78

Å³

Cell a

5.6830

Cell b

5.6830

Cell c

5.6830

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

Yes

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 15)

2θ	d (Å)	I	hkl
22.12	4.0185	4.6	(1,1,0)
31.48	2.8415	3.9	(2,1,1)
38.81	2.3201	33.3	(0,0,2)
38.81	2.3201	100.0	(2,2,2)
45.12	2.0092	65.6	(2,2,0)
50.81	1.7971	1.6	(2,1,-1)
56.06	1.6405	1.1	(3,1,0)
65.72	1.4208	28.8	(4,2,2)
65.72	1.4208	14.4	(2,-2,0)
79.03	1.2116	8.7	(2,0,4)
79.03	1.2116	26.0	(2,2,-2)
79.03	1.2116	17.3	(2,-2,2)
83.30	1.1600	3.8	(0,0,4)
83.30	1.1600	7.7	(4,4,4)
83.30	1.1600	3.8	(0,4,0)

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Energy Properties

Formation Energy/atom

-0.34017

eV/atom

Energy/atom

-44.56236

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-44.5624

eV/atom

Volume/atom

16.22

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

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pt · 0.750

Element Family

5d-TM

Solute Fraction

0.250

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

1.1034

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.659%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2083

smaller = more stable mixing

VEC

9.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.246

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.624

Family

Pt-rich Multi-Component

Matrix Element

Pt · 0.750

Related Tasks

Related computation task IDs (1)

aaahafjn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202459

Reference Citation

The crystal structure and related material properties of CdSnPt6 were obtained from the Materials Project database (MP-ID: mp-3202459, 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_CdSnPt6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68298727
_cell_length_b   5.68298683
_cell_length_c   5.68298790
_cell_angle_alpha   59.99999943
_cell_angle_beta   60.00000202
_cell_angle_gamma   59.99999876
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdSnPt6
_chemical_formula_sum   'Cd1 Sn1 Pt6'
_cell_volume   129.78218085
_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  0.00000000  0.00000000  0.00000000  1.0
  Sn  Sn1  1  0.50000000  0.50000000  0.50000000  1.0
  Pt  Pt2  1  0.50000000  0.00000000  0.00000000  1.0
  Pt  Pt3  1  0.00000000  0.50000000  0.50000000  1.0
  Pt  Pt4  1  0.00000000  0.50000000  0.00000000  1.0
  Pt  Pt5  1  0.50000000  0.00000000  0.50000000  1.0
  Pt  Pt6  1  0.00000000  0.00000000  0.50000000  1.0
  Pt  Pt7  1  0.50000000  0.50000000  0.00000000  1.0

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