Pr2CdCu2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-861595 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Pr2CdCu2

MP-ID

mp-861595

Elements

Sites

Density

7.4219

g/cm³

Volume

233.27

Å³

Cell a

5.6828

Cell b

5.6828

Cell c

7.5779

α Angle

102.13

β Angle

77.87

γ Angle

96.59

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
12.17	7.2716	3.2	(0,0,1)
21.81	4.0747	1.9	(1,-1,1)
21.83	4.0713	2.1	(1,-1,0)
23.53	3.7806	1.7	(1,1,0)
24.48	3.6358	14.6	(0,0,2)
27.92	3.1952	45.9	(1,-1,2)
27.97	3.1902	44.5	(1,-1,-1)
31.92	2.8035	2.0	(1,0,-2)
31.92	2.8035	2.0	(0,1,2)
32.30	2.7714	68.8	(2,0,1)
32.30	2.7714	68.8	(0,2,-1)
32.31	2.7704	68.8	(2,0,0)
32.31	2.7703	68.8	(0,2,0)
33.98	2.6387	3.1	(2,-1,1)
33.98	2.6387	3.1	(1,-2,1)
34.22	2.6206	100.0	(1,1,-2)
34.22	2.6206	100.0	(1,1,2)
36.83	2.4404	19.8	(2,0,2)
36.83	2.4403	19.8	(0,2,-2)
36.87	2.4381	18.9	(2,0,-1)
36.87	2.4381	18.9	(0,2,1)
37.09	2.4239	17.4	(0,0,3)
37.35	2.4077	3.8	(2,1,0)
37.35	2.4077	3.8	(1,2,0)

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Energy Properties

Formation Energy/atom

-0.22916

eV/atom

Energy/atom

-3.97903

eV/atom

Energy above Hull

0.0003

eV/atom

Uncorrected Energy

-20.3736

eV/atom

Volume/atom

23.33

Å³

c/a Ratio

1.3335

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

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 · 0.400

Element Family

Lanthanide

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

10.4630

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.465%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3514

smaller = more stable mixing

VEC

8.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.960

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.441

Family

Pr-rich Multi-Component

Matrix Element

Pr · 0.400

Related Tasks

Related computation task IDs (5)

aaadmxqt aaadsxyd aaaektxi aaaetwqq aaafiere

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-861595

Reference Citation

The crystal structure and related material properties of Pr2CdCu2 were obtained from the Materials Project database (MP-ID: mp-861595, 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_Pr2CdCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68278439
_cell_length_b   5.68275506
_cell_length_c   7.57790665
_cell_angle_alpha   102.13009739
_cell_angle_beta   77.86987879
_cell_angle_gamma   96.59454809
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr2CdCu2
_chemical_formula_sum   'Pr4 Cd2 Cu4'
_cell_volume   233.27367612
_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  0.67311548  0.32673998  0.26623962  1.0
  Pr  Pr1  1  0.32688201  0.67299949  0.73358379  1.0
  Pr  Pr2  1  0.19626336  0.80353360  0.25853496  1.0
  Pr  Pr3  1  0.80360990  0.19621496  0.74125935  1.0
  Cd  Cd4  1  0.22649814  0.22642155  0.99988500  1.0
  Cd  Cd5  1  0.77349856  0.77343201  0.99985096  1.0
  Cu  Cu6  1  0.33785080  0.13367099  0.59308055  1.0
  Cu  Cu7  1  0.13371703  0.33777150  0.40682471  1.0
  Cu  Cu8  1  0.66222638  0.86622959  0.40687711  1.0
  Cu  Cu9  1  0.86624734  0.66216432  0.59304394  1.0

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