MgCrPt2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1093680 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

MgCrPt2

MP-ID

mp-1093680

Elements

Sites

Density

0.9722

g/cm³

Volume

796.72

Å³

Cell a

10.5377

Cell b

10.5377

Cell c

10.5377

α Angle

126.13

β Angle

117.63

γ Angle

86.94

Space Group

Immm

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
9.96	8.8838	100.0	(0,1,-1)
10.93	8.0983	1.4	(1,0,-1)
11.57	7.6477	36.3	(1,1,-1)
12.32	7.1851	1.1	(1,-1,0)
16.24	5.4566	17.2	(1,-1,1)
16.93	5.2365	1.1	(2,0,-1)
18.59	4.7730	5.0	(1,-1,-1)
19.21	4.6192	23.5	(1,2,-2)
19.99	4.4419	21.4	(0,2,-2)
21.13	4.2046	15.0	(2,-1,-1)
21.95	4.0491	6.9	(2,0,-2)
23.26	3.8238	7.4	(2,2,-2)
24.78	3.5926	5.1	(2,-2,0)
25.16	3.5390	12.3	(1,-2,2)
26.86	3.3193	8.5	(3,0,-2)
27.43	3.2517	8.0	(3,-1,-1)
28.50	3.1315	9.0	(1,3,-3)
29.94	2.9843	3.2	(3,1,-3)
30.18	2.9613	7.7	(0,3,-3)
30.34	2.9455	7.6	(2,3,-3)
31.47	2.8428	5.7	(2,-3,1)
32.83	2.7283	3.1	(2,-2,2)
34.25	2.6183	4.6	(4,0,-2)
34.92	2.5697	5.3	(1,-3,3)

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Energy Properties

Formation Energy/atom

1.96294

eV/atom

Energy/atom

-3.89350

eV/atom

Energy above Hull

2.4222

eV/atom

Uncorrected Energy

-3.8935

eV/atom

Volume/atom

199.18

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.3321

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004180

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

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.4003

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.188%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4163

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-38.794

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.309

Family

Pt-rich Multi-Component

Matrix Element

Pt · 0.500

Related Tasks

Related computation task IDs (1)

aaacydvb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1093680

Reference Citation

The crystal structure and related material properties of MgCrPt2 were obtained from the Materials Project database (MP-ID: mp-1093680, 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_MgCrPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.53772158
_cell_length_b   10.53772158
_cell_length_c   10.53772158
_cell_angle_alpha   126.13426576
_cell_angle_beta   117.62797200
_cell_angle_gamma   86.93848475
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCrPt2
_chemical_formula_sum   'Mg1 Cr1 Pt2'
_cell_volume   796.72310816
_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
  Mg  Mg0  1  0.00000000  0.00000000  0.00000000  1.0
  Cr  Cr1  1  0.00000000  0.50000000  0.50000000  1.0
  Pt  Pt2  1  0.00000000  0.26300900  0.26300900  1.0
  Pt  Pt3  1  0.00000000  0.73699100  0.73699100  1.0

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