PrCdGa

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079448 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

PrCdGa

MP-ID

mp-1079448

Elements

Sites

Density

7.4163

g/cm³

Volume

216.99

Å³

Cell a

7.4509

Cell b

7.4509

Cell c

4.5134

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
23.89	3.7254	1.2	(2,-1,-1,0)
24.06	3.6984	4.9	(1,0,-1,1)
27.65	3.2263	8.7	(2,0,-2,0)
31.13	2.8731	100.0	(2,-1,-1,1)
34.16	2.6247	96.4	(2,0,-2,1)
36.85	2.4389	54.2	(3,-1,-2,0)
39.95	2.2567	33.1	(0,0,0,2)
42.01	2.1509	17.3	(3,0,-3,0)
42.11	2.1457	15.7	(3,-1,-2,1)
48.90	1.8627	3.2	(4,-2,-2,0)
49.28	1.8492	3.6	(2,0,-2,2)
51.03	1.7896	11.5	(4,-1,-3,0)
53.20	1.7218	2.3	(4,-2,-2,1)
55.21	1.6636	15.3	(4,-1,-3,1)
55.21	1.6636	7.6	(3,1,-4,1)
55.48	1.6564	32.3	(3,-1,-2,2)
57.10	1.6132	4.5	(4,0,-4,0)
59.36	1.5570	12.1	(3,0,-3,2)
61.00	1.5191	1.6	(4,0,-4,1)
62.77	1.4803	1.6	(5,-2,-3,0)
64.91	1.4366	2.7	(4,-2,-2,2)
66.39	1.4081	1.4	(5,-4,-1,0)
66.39	1.4081	2.7	(5,-1,-4,0)
66.47	1.4066	15.8	(5,-2,-3,1)

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Energy Properties

Formation Energy/atom

-0.58946

eV/atom

Energy/atom

-20.90670

eV/atom

Energy above Hull

0.0121

eV/atom

Uncorrected Energy

-20.9067

eV/atom

Volume/atom

24.11

Å³

c/a Ratio

0.6058

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 · 0.333

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

1.2117

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.279%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2963

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.289

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.381

Family

Pr-rich Multi-Component

Matrix Element

Pr · 0.333

Related Tasks

Related computation task IDs (5)

aaadmztv aaadsmsx aaaemfua aaaeuagj aaafinnj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079448

Reference Citation

The crystal structure and related material properties of PrCdGa were obtained from the Materials Project database (MP-ID: mp-1079448, 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_PrCdGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.45087475
_cell_length_b   7.45087475
_cell_length_c   4.51334653
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000238
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrCdGa
_chemical_formula_sum   'Pr3 Cd3 Ga3'
_cell_volume   216.99205181
_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  0.42009809  0.42009809  0.50000000  1.0
  Pr  Pr1  1  0.57990191  0.00000000  0.50000000  1.0
  Pr  Pr2  1  0.00000000  0.57990191  0.50000000  1.0
  Cd  Cd3  1  0.75334458  0.75334458  0.00000000  1.0
  Cd  Cd4  1  0.24665542  0.00000000  0.00000000  1.0
  Cd  Cd5  1  0.00000000  0.24665542  -0.00000000  1.0
  Ga  Ga6  1  0.66666700  0.33333300  0.00000000  1.0
  Ga  Ga7  1  0.33333300  0.66666700  -0.00000000  1.0
  Ga  Ga8  1  -0.00000000  -0.00000000  0.50000000  1.0

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