Cs(SiPt)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201733 · Space group: I4 (#79)

Materials Project API

Basic Information

Formula

Cs(SiPt)4

MP-ID

mp-3201733

Elements

Sites

Density

10.0314

g/cm³

Volume

169.77

Å³

Cell a

6.5067

Cell b

6.5067

Cell c

6.5067

α Angle

97.10

β Angle

97.10

γ Angle

138.83

Space Group

Point Group

Crystal System

Tetragonal

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
14.54	6.0913	4.0	(0,0,1)
14.54	6.0913	4.0	(1,-1,0)
20.62	4.3072	26.5	(1,-1,1)
22.00	4.0409	5.5	(1,0,0)
29.32	3.0456	9.7	(0,0,2)
29.32	3.0456	9.7	(2,-2,0)
30.33	2.9470	100.0	(1,0,1)
30.33	2.9470	33.3	(2,-1,0)
32.88	2.7241	58.5	(1,-1,2)
36.96	2.4322	1.9	(2,-1,-2)
39.38	2.2878	32.1	(1,1,-1)
41.95	2.1536	3.2	(2,-2,2)
42.69	2.1179	5.1	(1,0,2)
42.69	2.1179	1.7	(3,-2,0)
44.63	2.0304	9.3	(0,0,3)
44.63	2.0304	9.3	(3,-3,0)
44.86	2.0205	1.9	(0,2,0)
44.86	2.0205	5.7	(2,0,-2)
47.18	1.9262	3.0	(1,-1,3)
47.18	1.9262	3.0	(3,-3,1)
47.86	1.9005	15.4	(1,-2,-2)
47.86	1.9005	46.3	(2,-1,2)
49.85	1.8292	4.4	(1,1,1)
49.85	1.8292	4.4	(3,-1,-1)

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Energy Properties

Formation Energy/atom

-0.67213

eV/atom

Energy/atom

-30.24484

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.2448

eV/atom

Volume/atom

18.86

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

Si · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.444

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9650

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0227

J/mol·K

Ω Parameter

1.0304

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

29.972%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4461

smaller = more stable mixing

VEC

6.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.161

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8783

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.498

Family

Si-rich Multi-Component

Matrix Element

Si · 0.444

Related Tasks

Related computation task IDs (1)

aaahaehp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201733

Reference Citation

The crystal structure and related material properties of Cs(SiPt)4 were obtained from the Materials Project database (MP-ID: mp-3201733, 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_Cs(SiPt)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.50671199
_cell_length_b   6.50671289
_cell_length_c   6.50671328
_cell_angle_alpha   97.10142304
_cell_angle_beta   97.10142373
_cell_angle_gamma   138.82894774
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs(SiPt)4
_chemical_formula_sum   'Cs1 Si4 Pt4'
_cell_volume   169.76946099
_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
  Cs  Cs0  1  0.48865690  0.48865690  1.00000000  1.0
  Si  Si1  1  0.35660642  0.86818320  0.27188404  1.0
  Si  Si2  1  0.59629916  0.08472237  0.72811596  1.0
  Si  Si3  1  0.08472237  0.35660642  0.48842322  1.0
  Si  Si4  1  0.86818320  0.59629916  0.51157678  1.0
  Pt  Pt5  1  0.14245348  0.65651712  0.84620462  1.0
  Pt  Pt6  1  0.81031250  0.29624786  0.15379538  1.0
  Pt  Pt7  1  0.29624786  0.14245348  0.48593636  1.0
  Pt  Pt8  1  0.65651712  0.81031250  0.51406364  1.0

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