Ca2MnPt3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3203221 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Ca2MnPt3

MP-ID

mp-3203221

Elements

Sites

Density

10.6124

g/cm³

Volume

112.71

Å³

Cell a

5.2743

Cell b

5.5837

Cell c

5.5837

α Angle

60.00

β Angle

58.04

γ Angle

58.04

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
19.68	4.5111	61.1	(0,1,0)
21.28	4.1744	100.0	(1,0,0)
23.24	3.8272	21.0	(1,1,0)
32.06	2.7919	1.3	(0,1,-1)
34.12	2.6281	21.7	(1,0,-1)
37.90	2.3740	75.5	(1,2,0)
37.90	2.3740	37.7	(1,2,2)
38.80	2.3207	39.6	(1,1,-1)
38.80	2.3207	19.8	(2,2,1)
39.97	2.2555	77.6	(0,2,0)
39.97	2.2555	38.8	(2,2,2)
40.56	2.2240	17.6	(1,-1,-1)
40.56	2.2240	8.8	(2,0,1)
43.35	2.0872	30.8	(2,0,0)
47.51	1.9136	54.1	(2,2,0)
50.46	1.8086	10.8	(0,2,-1)
52.13	1.7545	2.6	(1,2,-1)
52.13	1.7545	2.6	(2,1,3)
52.61	1.7396	29.0	(1,0,-2)
54.70	1.6779	1.4	(2,0,-1)
54.70	1.6779	2.9	(2,-1,0)
54.92	1.6717	3.8	(2,1,-1)
58.47	1.5784	6.1	(1,1,-2)
58.47	1.5784	3.1	(3,3,2)

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Energy Properties

Formation Energy/atom

-0.96980

eV/atom

Energy/atom

-31.50698

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.5070

eV/atom

Volume/atom

18.79

Å³

c/a Ratio

1.0587

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.1284

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.036630

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

0.2892

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.593%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5782

smaller = more stable mixing

VEC

6.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-47.841

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)

aaahagmv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3203221

Reference Citation

The crystal structure and related material properties of Ca2MnPt3 were obtained from the Materials Project database (MP-ID: mp-3203221, 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_Ca2MnPt3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27433054
_cell_length_b   5.58374352
_cell_length_c   5.58374341
_cell_angle_alpha   60.00000653
_cell_angle_beta   58.03967736
_cell_angle_gamma   58.03967507
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MnPt3
_chemical_formula_sum   'Ca2 Mn1 Pt3'
_cell_volume   112.71413211
_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  0.99914961  0.00028313  0.00028313  1.0
  Ca  Ca1  1  0.25085039  0.24971687  0.24971687  1.0
  Mn  Mn2  1  0.12500000  0.62500000  0.62500000  1.0
  Pt  Pt3  1  0.62500000  0.62500000  0.62500000  1.0
  Pt  Pt4  1  0.62500000  0.62500000  0.12500000  1.0
  Pt  Pt5  1  0.62500000  0.12500000  0.62500000  1.0

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