PrCdCu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1084809 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

PrCdCu

MP-ID

mp-1084809

Elements

Sites

Density

7.7540

g/cm³

Volume

203.57

Å³

Cell a

7.6389

Cell b

7.6389

Cell c

4.0283

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
23.29	3.8195	3.4	(2,-1,-1,0)
25.90	3.4406	5.0	(1,0,-1,1)
26.96	3.3077	7.8	(2,0,-2,0)
32.30	2.7717	100.0	(2,-1,-1,1)
35.10	2.5564	85.1	(2,0,-2,1)
35.92	2.5004	61.8	(3,-1,-2,0)
40.93	2.2052	20.3	(3,0,-3,0)
42.55	2.1244	16.8	(3,-1,-2,1)
45.01	2.0142	23.9	(0,0,0,2)
47.62	1.9097	3.2	(4,-2,-2,0)
49.69	1.8348	12.2	(4,-1,-3,0)
53.07	1.7256	1.8	(4,-2,-2,1)
53.25	1.7203	2.5	(2,0,-2,2)
54.99	1.6698	25.0	(4,-1,-3,1)
55.57	1.6539	2.7	(4,0,-4,0)
55.57	1.6539	1.4	(4,-4,0,0)
58.88	1.5686	19.0	(3,-1,-2,2)
58.88	1.5686	9.5	(3,-2,-1,2)
60.52	1.5300	2.0	(4,0,-4,1)
61.06	1.5177	1.6	(5,-2,-3,0)
62.45	1.4872	11.1	(3,0,-3,2)
64.55	1.4436	3.9	(5,-1,-4,0)
65.75	1.4202	8.3	(3,2,-5,1)
65.75	1.4202	16.6	(5,-2,-3,1)

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Energy Properties

Formation Energy/atom

-0.23942

eV/atom

Energy/atom

-3.52431

eV/atom

Energy above Hull

0.0104

eV/atom

Uncorrected Energy

-20.3884

eV/atom

Volume/atom

22.62

Å³

c/a Ratio

0.5273

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0001

μB

Mag. Ordering

Unknown

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

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

7.2162

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.138%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3250

smaller = more stable mixing

VEC

8.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.333

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.383

Family

Pr-rich Multi-Component

Matrix Element

Pr · 0.333

Related Tasks

Related computation task IDs (5)

aaadndyg aaadsphq aaaeknmb aaaetzlu aaafiosy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1084809

Reference Citation

The crystal structure and related material properties of PrCdCu were obtained from the Materials Project database (MP-ID: mp-1084809, 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_PrCdCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.63890019
_cell_length_b   7.63890019
_cell_length_c   4.02832129
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999797
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrCdCu
_chemical_formula_sum   'Pr3 Cd3 Cu3'
_cell_volume   203.57123569
_cell_formula_units_Z   3
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  0.41387947  0.00000000  0.50000000  1.0
  Pr  Pr1  1  0.00000000  0.41387947  0.50000000  1.0
  Pr  Pr2  1  0.58612053  0.58612053  0.50000000  1.0
  Cd  Cd3  1  0.75614466  0.00000000  -0.00000000  1.0
  Cd  Cd4  1  0.00000000  0.75614466  0.00000000  1.0
  Cd  Cd5  1  0.24385534  0.24385534  -0.00000000  1.0
  Cu  Cu6  1  0.33333300  0.66666700  -0.00000000  1.0
  Cu  Cu7  1  0.66666700  0.33333300  -0.00000000  1.0
  Cu  Cu8  1  0.00000000  0.00000000  0.50000000  1.0

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