Ac2GaCu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-862683 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Ac2GaCu

MP-ID

mp-862683

Elements

Sites

Density

8.4144

g/cm³

Volume

115.89

Å³

Cell a

5.4726

Cell b

5.4726

Cell c

5.4726

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

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 11)

2θ	d (Å)	I	hkl
22.98	3.8697	30.7	(1,1,0)
32.73	2.7363	100.0	(2,1,1)
40.37	2.2342	10.0	(2,2,2)
46.96	1.9349	18.5	(2,2,0)
52.91	1.7306	14.3	(3,2,1)
58.42	1.5798	38.7	(3,3,2)
68.59	1.3681	12.0	(4,2,2)
73.40	1.2899	7.2	(4,3,3)
78.10	1.2237	16.7	(4,3,1)
82.71	1.1668	4.3	(4,4,2)
87.28	1.1171	4.3	(4,4,4)

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Energy Properties

Formation Energy/atom

-0.28738

eV/atom

Energy/atom

-40.17851

eV/atom

Energy above Hull

0.0158

eV/atom

Uncorrected Energy

-40.1785

eV/atom

Volume/atom

28.97

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

Ac · 0.500

Element Family

Actinide

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

6.2050

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.508%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3788

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.498

Family

Ac-rich Multi-Component

Matrix Element

Ac · 0.500

Related Tasks

Related computation task IDs (5)

aaadmggd aaadvytt aaaehchd aaaeouqi aaafyhuz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-862683

Reference Citation

The crystal structure and related material properties of Ac2GaCu were obtained from the Materials Project database (MP-ID: mp-862683, 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_Ac2GaCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47257855
_cell_length_b   5.47257855
_cell_length_c   5.47257855
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ac2GaCu
_chemical_formula_sum   'Ac2 Ga1 Cu1'
_cell_volume   115.89401607
_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
  Ac  Ac0  1  0.50000000  0.50000000  0.50000000  1.0
  Ac  Ac1  1  -0.00000000  0.00000000  -0.00000000  1.0
  Ga  Ga2  1  0.75000000  0.75000000  0.75000000  1.0
  Cu  Cu3  1  0.25000000  0.25000000  0.25000000  1.0

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