Pr2CdPt2Au

High-Entropy Materials HEA

MP-ID: mp-3247089 · Space group: Pmc2_1 (#26)

Materials Project API

Basic Information

Formula

Pr2CdPt2Au

MP-ID

mp-3247089

Elements

Sites

Density

11.9763

g/cm³

Volume

272.14

Å³

Cell a

4.1615

Cell b

7.3739

Cell c

8.8683

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmc2_1

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
9.97	8.8683	1.0	(0,0,1)
15.63	5.6699	9.0	(0,1,1)
21.35	4.1615	2.3	(1,0,0)
23.41	3.8000	12.4	(0,1,2)
23.62	3.7673	10.0	(1,0,1)
24.14	3.6869	10.4	(0,2,0)
26.57	3.3548	7.3	(1,1,1)
29.44	3.0344	2.5	(1,0,2)
30.23	2.9561	2.5	(0,0,3)
31.56	2.8350	5.7	(0,2,2)
31.89	2.8061	47.2	(1,1,2)
32.44	2.7597	88.3	(1,2,0)
32.64	2.7438	34.1	(0,1,3)
34.02	2.6350	100.0	(1,2,1)
37.31	2.4100	66.6	(1,0,3)
37.99	2.3687	5.6	(0,3,1)
38.42	2.3430	3.9	(1,2,2)
39.06	2.3063	25.9	(0,2,3)
39.33	2.2907	69.6	(1,1,3)
40.70	2.2171	9.6	(0,0,4)
42.03	2.1498	57.0	(0,3,2)
42.58	2.1232	4.0	(0,1,4)
43.49	2.0808	54.1	(2,0,0)
43.99	2.0586	24.6	(1,3,1)

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Energy Properties

Formation Energy/atom

-0.96484

eV/atom

Energy/atom

-39.71038

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.7104

eV/atom

Volume/atom

22.68

Å³

c/a Ratio

2.1310

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

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

1.4653

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.780%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5639

smaller = more stable mixing

VEC

8.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.599

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahctkb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3247089

Reference Citation

The crystal structure and related material properties of Pr2CdPt2Au were obtained from the Materials Project database (MP-ID: mp-3247089, 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_Pr2CdPt2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.16149270
_cell_length_b   7.37388399
_cell_length_c   8.86828179
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr2CdPt2Au
_chemical_formula_sum   'Pr4 Cd2 Pt4 Au2'
_cell_volume   272.13532670
_cell_formula_units_Z   2
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  0.75000000  0.43608974  0.81417166  1.0
  Pr  Pr1  1  0.25000000  0.05458830  0.31510302  1.0
  Pr  Pr2  1  0.75000000  0.93608974  0.68582834  1.0
  Pr  Pr3  1  0.25000000  0.55458830  0.18489698  1.0
  Cd  Cd4  1  0.75000000  0.37909269  0.44455384  1.0
  Cd  Cd5  1  0.75000000  0.87909269  0.05544616  1.0
  Pt  Pt6  1  0.25000000  0.72874143  0.87730937  1.0
  Pt  Pt7  1  0.25000000  0.22874143  0.62269063  1.0
  Pt  Pt8  1  0.75000000  0.76593189  0.36133060  1.0
  Pt  Pt9  1  0.75000000  0.26593189  0.13866940  1.0
  Au  Au10  1  0.25000000  0.63555496  0.56413890  1.0
  Au  Au11  1  0.25000000  0.13555496  0.93586110  1.0

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