PmGaCu2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-862906 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

PmGaCu2

MP-ID

mp-862906

Elements

Sites

Density

8.2669

g/cm³

Volume

68.66

Å³

Cell a

4.5963

Cell b

4.5963

Cell c

4.5963

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

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 12)

2θ	d (Å)	I	hkl
23.71	3.7528	10.3	(1,1,1)
27.44	3.2501	6.6	(1,1,0)
39.20	2.2981	100.0	(2,1,1)
46.33	1.9599	5.3	(2,2,1)
48.52	1.8764	2.0	(2,2,2)
56.64	1.6250	16.5	(2,2,0)
62.26	1.4912	2.3	(3,2,2)
64.07	1.4535	2.8	(3,2,1)
71.05	1.3268	32.5	(3,3,2)
76.09	1.2509	1.7	(3,3,3)
84.27	1.1491	10.2	(4,2,2)
89.12	1.0987	1.8	(4,3,2)

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Energy Properties

Formation Energy/atom

-0.30590

eV/atom

Energy/atom

-15.97514

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.9751

eV/atom

Volume/atom

17.16

Å³

c/a Ratio

1.0000

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

Cu · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

3.1637

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.558%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3225

smaller = more stable mixing

VEC

7.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.634

Family

Cu-based Alloy

Matrix Element

Cu · 0.500

Related Tasks

Related computation task IDs (5)

aaachujd aaadwmmg aaaehfze aaaetetp aaafxemp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-862906

Reference Citation

The crystal structure and related material properties of PmGaCu2 were obtained from the Materials Project database (MP-ID: mp-862906, 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_PmGaCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59626100
_cell_length_b   4.59626100
_cell_length_c   4.59626100
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PmGaCu2
_chemical_formula_sum   'Pm1 Ga1 Cu2'
_cell_volume   68.65924895
_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
  Pm  Pm0  1  0.74999900  0.74999900  0.74999900  1.0
  Ga  Ga1  1  0.25000000  0.25000000  0.25000000  1.0
  Cu  Cu2  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu3  1  0.00000000  -0.00000000  -0.00000000  1.0

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