Pr3MgCd2Pt3

High-Entropy Materials HEA

MP-ID: mp-3252187 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Pr3MgCd2Pt3

MP-ID

mp-3252187

Elements

Sites

Density

10.0390

g/cm³

Volume

207.94

Å³

Cell a

7.5658

Cell b

7.6481

Cell c

4.1347

α Angle

90.00

β Angle

90.00

γ Angle

119.64

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
13.32	6.6470	1.5	(0,1,0)
13.47	6.5755	5.7	(1,-1,0)
23.26	3.8238	34.0	(1,-2,0)
23.52	3.7829	22.4	(2,-1,0)
25.37	3.5109	14.6	(0,1,1)
25.45	3.5002	20.9	(1,-1,1)
27.12	3.2878	14.3	(2,-2,0)
31.88	2.8073	63.5	(1,-2,1)
32.07	2.7910	74.5	(2,-1,1)
34.63	2.5904	100.0	(0,2,1)
34.86	2.5734	98.8	(2,-2,1)
35.80	2.5084	15.8	(1,-3,0)
35.97	2.4968	30.1	(2,-3,0)
36.26	2.4778	9.2	(3,-2,0)
40.72	2.2157	21.7	(0,3,0)
41.19	2.1918	57.1	(3,-3,0)
42.14	2.1446	26.1	(1,-3,1)
42.29	2.1373	21.7	(2,-3,1)
42.54	2.1254	31.4	(3,-2,1)
43.79	2.0674	51.1	(0,0,2)
47.56	1.9119	9.1	(2,-4,0)
47.56	1.9119	9.1	(2,2,0)
48.11	1.8915	4.1	(4,-2,0)
49.48	1.8420	3.8	(1,-4,0)

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Energy Properties

Formation Energy/atom

-0.93271

eV/atom

Energy/atom

-32.82763

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.8276

eV/atom

Volume/atom

23.10

Å³

c/a Ratio

0.5465

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

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pr · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

0.9452

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.119%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4854

smaller = more stable mixing

VEC

7.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.191

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdayd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252187

Reference Citation

The crystal structure and related material properties of Pr3MgCd2Pt3 were obtained from the Materials Project database (MP-ID: mp-3252187, 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_Pr3MgCd2Pt3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.56582422
_cell_length_b   7.64809057
_cell_length_c   4.13471041
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.64481683
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr3MgCd2Pt3
_chemical_formula_sum   'Pr3 Mg1 Cd2 Pt3'
_cell_volume   207.93531988
_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
  Pr  Pr0  1  0.40982447  0.41361777  0.00000000  1.0
  Pr  Pr1  1  0.59690766  1.00000000  0.00000000  1.0
  Pr  Pr2  1  0.99620670  0.58638223  0.00000000  1.0
  Mg  Mg3  1  0.24225969  1.00000000  0.50000000  1.0
  Cd  Cd4  1  0.00130892  0.24618867  0.50000000  1.0
  Cd  Cd5  1  0.75512025  0.75381133  0.50000000  1.0
  Pt  Pt6  1  0.01548127  0.00000000  0.00000000  1.0
  Pt  Pt7  1  0.65367845  0.32446486  0.50000000  1.0
  Pt  Pt8  1  0.32921259  0.67553514  0.50000000  1.0

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