CaSiPt

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-8983 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

CaSiPt

MP-ID

mp-8983

Elements

Sites

Density

7.6778

g/cm³

Volume

227.74

Å³

Cell a

4.3725

Cell b

7.1741

Cell c

7.2600

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
17.38	5.1030	25.7	(0,1,1)
23.75	3.7456	30.9	(1,0,1)
24.52	3.6300	5.1	(0,0,2)
24.82	3.5871	25.9	(0,2,0)
26.85	3.3203	100.0	(1,1,1)
27.54	3.2390	63.3	(0,1,2)
27.74	3.2159	12.8	(0,2,1)
32.28	2.7733	21.7	(1,2,0)
34.46	2.6027	38.8	(1,1,2)
34.62	2.5907	55.6	(1,2,1)
35.17	2.5515	12.4	(0,2,2)
39.68	2.2713	38.5	(0,3,1)
40.95	2.2037	2.6	(1,2,2)
41.30	2.1863	35.8	(2,0,0)
42.70	2.1173	50.6	(1,0,3)
44.62	2.0307	3.8	(1,1,3)
44.97	2.0156	6.7	(1,3,1)
45.12	2.0096	4.6	(2,1,1)
45.20	2.0061	8.4	(0,2,3)
45.42	1.9970	5.0	(0,3,2)
48.62	1.8728	1.7	(2,0,2)
48.78	1.8669	8.9	(2,2,0)
50.02	1.8234	22.5	(1,2,3)
50.23	1.8165	29.9	(1,3,2)

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Energy Properties

Formation Energy/atom

-1.03992

eV/atom

Energy/atom

-23.47318

eV/atom

Energy above Hull

0.0374

eV/atom

Uncorrected Energy

-5.4392

eV/atom

Volume/atom

18.98

Å³

c/a Ratio

1.6604

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

102.152

GPa

G_VRH

40.756

GPa

Young's Modulus E

107.916

GPa

Poisson Ratio ν

0.324

Pugh Ratio K/G

2.506

Vickers Hardness Est.

2.972

GPa

Ductility

Brittle

Anisotropy

0.285

Lame λ

74.981

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ca · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.2683

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.347%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5367

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-54.956

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.405

Family

Ca-rich Multi-Component

Matrix Element

Ca · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2850

Homogeneous Poisson ν

0.3240

Debye Temperature

288.0

Sound Velocity

2,581.4

m/s

Homogeneity

0.3240

Related Tasks

Related computation task IDs (5)

aaaddsth aaadmyrh aaadspsr aaaeuatu aaafxagw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8983

Reference Citation

The crystal structure and related material properties of CaSiPt were obtained from the Materials Project database (MP-ID: mp-8983, 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_CaSiPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.37252300
_cell_length_b   7.17413200
_cell_length_c   7.25998300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSiPt
_chemical_formula_sum   'Ca4 Si4 Pt4'
_cell_volume   227.73882182
_cell_formula_units_Z   4
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
  Ca  Ca0  1  0.75000000  0.50574000  0.81100400  1.0
  Ca  Ca1  1  0.25000000  0.99426000  0.31100400  1.0
  Ca  Ca2  1  0.75000000  0.00574000  0.68899600  1.0
  Ca  Ca3  1  0.25000000  0.49426000  0.18899600  1.0
  Si  Si4  1  0.25000000  0.82609600  0.91812700  1.0
  Si  Si5  1  0.25000000  0.32609600  0.58187300  1.0
  Si  Si6  1  0.75000000  0.17390400  0.08187300  1.0
  Si  Si7  1  0.75000000  0.67390400  0.41812700  1.0
  Pt  Pt8  1  0.25000000  0.69068600  0.59703200  1.0
  Pt  Pt9  1  0.25000000  0.19068600  0.90296800  1.0
  Pt  Pt10  1  0.75000000  0.80931400  0.09703200  1.0
  Pt  Pt11  1  0.75000000  0.30931400  0.40296800  1.0

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