Ca2NiPt3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202831 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Ca2NiPt3

MP-ID

mp-3202831

Elements

Sites

Density

11.2888

g/cm³

Volume

106.51

Å³

Cell a

5.4330

Cell b

5.4330

Cell c

5.2154

α Angle

58.61

β Angle

58.61

γ Angle

60.00

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
20.17	4.4035	66.4	(1,1,1)
21.32	4.1667	100.0	(0,0,1)
23.67	3.7590	6.2	(1,1,0)
23.67	3.7590	12.5	(1,0,1)
34.45	2.6032	6.8	(1,1,2)
34.45	2.6032	13.6	(1,0,-1)
38.96	2.3120	35.5	(2,2,1)
38.96	2.3120	71.0	(2,0,1)
39.60	2.2756	62.9	(2,1,2)
40.88	2.2077	28.4	(1,1,-1)
40.99	2.2017	39.0	(2,2,2)
40.99	2.2017	77.9	(2,0,0)
43.44	2.0834	33.4	(0,0,2)
48.43	1.8795	55.6	(2,2,0)
51.94	1.7606	3.8	(3,2,2)
51.94	1.7606	7.7	(3,1,1)
53.48	1.7133	9.3	(2,2,3)
53.48	1.7133	18.6	(2,0,-1)
53.58	1.7105	3.0	(3,2,1)
53.58	1.7105	1.5	(2,-1,1)
55.00	1.6695	4.8	(1,1,3)
55.59	1.6532	3.9	(2,1,3)
59.84	1.5456	6.9	(3,2,3)
59.84	1.5456	1.4	(2,-1,-1)

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Energy Properties

Formation Energy/atom

-0.87123

eV/atom

Energy/atom

-30.95814

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.9581

eV/atom

Volume/atom

17.75

Å³

c/a Ratio

0.9600

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.2905

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002730

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pt · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.3202

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.987%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5749

smaller = more stable mixing

VEC

7.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-44.128

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.518

Family

Pt-rich Multi-Component

Matrix Element

Pt · 0.500

Related Tasks

Related computation task IDs (1)

aaahafxv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202831

Reference Citation

The crystal structure and related material properties of Ca2NiPt3 were obtained from the Materials Project database (MP-ID: mp-3202831, 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_Ca2NiPt3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43297273
_cell_length_b   5.43297276
_cell_length_c   5.21542313
_cell_angle_alpha   58.61028294
_cell_angle_beta   58.61028149
_cell_angle_gamma   59.99998981
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2NiPt3
_chemical_formula_sum   'Ca2 Ni1 Pt3'
_cell_volume   106.51239923
_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
  Ca  Ca0  1  0.49937222  0.49937222  0.50188235  1.0
  Ca  Ca1  1  0.75062778  0.75062778  0.74811765  1.0
  Ni  Ni2  1  0.12500000  0.12500000  0.62500000  1.0
  Pt  Pt3  1  0.12500000  0.12500000  0.12500000  1.0
  Pt  Pt4  1  0.62500000  0.12500000  0.12500000  1.0
  Pt  Pt5  1  0.12500000  0.62500000  0.12500000  1.0

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