CaSiPt

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-8982 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

CaSiPt

MP-ID

mp-8982

Elements

Sites

Density

7.4116

g/cm³

Volume

235.92

Å³

Cell a

5.9247

Cell b

5.9126

Cell c

7.1279

α Angle

109.12

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

Crystal System

Monoclinic

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
16.98	5.2214	100.0	(0,1,-1)
19.96	4.4484	24.9	(1,0,1)
21.87	4.0646	99.8	(1,1,0)
22.70	3.9172	36.6	(1,1,-1)
26.47	3.3674	28.9	(0,0,2)
28.22	3.1625	54.1	(1,1,1)
30.16	2.9630	2.5	(1,1,-2)
30.17	2.9623	3.2	(2,0,0)
30.54	2.9276	4.2	(1,0,2)
32.04	2.7933	8.6	(0,2,0)
33.03	2.7116	96.5	(2,0,1)
34.01	2.6363	56.6	(1,2,-1)
34.35	2.6107	4.2	(0,2,-2)
34.82	2.5766	2.5	(2,1,-1)
35.53	2.5265	34.7	(1,2,0)
37.65	2.3890	33.2	(1,2,-2)
37.99	2.3686	42.2	(0,1,-3)
38.57	2.3342	62.4	(1,1,2)
40.27	2.2396	75.6	(2,1,-2)
40.56	2.2242	1.7	(2,0,2)
41.74	2.1641	8.2	(1,2,1)
43.09	2.0993	15.9	(1,0,3)
43.33	2.0881	4.1	(2,2,-1)
44.59	2.0323	1.1	(2,2,0)

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Energy Properties

Formation Energy/atom

-1.06157

eV/atom

Energy/atom

-23.49483

eV/atom

Energy above Hull

0.0157

eV/atom

Uncorrected Energy

-5.4609

eV/atom

Volume/atom

19.66

Å³

c/a Ratio

1.2031

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

61.333

GPa

G_VRH

33.737

GPa

Young's Modulus E

85.529

GPa

Poisson Ratio ν

0.268

Pugh Ratio K/G

1.818

Vickers Hardness Est.

4.785

GPa

Ductility

Brittle

Anisotropy

0.898

Lame λ

38.842

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

0.419

Family

Ca-rich Multi-Component

Matrix Element

Ca · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.8980

Homogeneous Poisson ν

0.2680

Debye Temperature

261.8

Sound Velocity

2,373.6

m/s

Homogeneity

0.2680

Related Tasks

Related computation task IDs (6)

aaadjywk aaadmzgu aaaetwty aaaezhrb aaaezmqc aaafcdgx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8982

Reference Citation

The crystal structure and related material properties of CaSiPt were obtained from the Materials Project database (MP-ID: mp-8982, 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_CaSiPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.92467584
_cell_length_b   5.91257695
_cell_length_c   7.12785156
_cell_angle_alpha   109.11707372
_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   235.91933715
_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  0.12880929  0.31644009  0.11254696  1.0
  Ca  Ca1  1  0.37119071  0.81644009  0.61254696  1.0
  Ca  Ca2  1  0.87119071  0.68355991  0.88745304  1.0
  Ca  Ca3  1  0.62880929  0.18355991  0.38745304  1.0
  Si  Si4  1  0.62367421  0.18612457  0.94283999  1.0
  Si  Si5  1  0.37632579  0.81387543  0.05716001  1.0
  Si  Si6  1  0.12367421  0.31387543  0.55716001  1.0
  Si  Si7  1  0.87632579  0.68612457  0.44283999  1.0
  Pt  Pt8  1  0.60611081  0.56764733  0.19072666  1.0
  Pt  Pt9  1  0.39388919  0.43235267  0.80927334  1.0
  Pt  Pt10  1  0.89388919  0.06764733  0.69072666  1.0
  Pt  Pt11  1  0.10611081  0.93235267  0.30927334  1.0

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