Ca(GaAu)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3295710 · Space group: Pmmn (#59)

Materials Project API

Basic Information

Formula

Ca(GaAu)3

MP-ID

mp-3295710

Elements

Sites

Density

10.2255

g/cm³

Volume

272.87

Å³

Cell a

4.3345

Cell b

7.2497

Cell c

8.6836

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmmn

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
10.19	8.6836	8.5	(0,0,1)
15.93	5.5651	27.0	(0,1,1)
20.46	4.3418	26.1	(0,0,2)
22.93	3.8782	18.4	(1,0,1)
23.89	3.7249	1.2	(0,1,2)
23.92	3.7202	8.2	(1,1,0)
24.56	3.6248	8.5	(0,2,0)
26.06	3.4196	18.7	(1,1,1)
26.65	3.3451	50.5	(0,2,1)
29.11	3.0675	27.7	(1,0,2)
30.89	2.8945	8.4	(0,0,3)
31.67	2.8250	17.5	(1,1,2)
33.33	2.6882	32.8	(0,1,3)
33.85	2.6482	100.0	(1,2,1)
37.36	2.4071	18.1	(1,0,3)
38.44	2.3416	14.4	(1,2,2)
38.68	2.3281	1.9	(0,3,1)
39.44	2.2845	6.5	(1,1,3)
41.60	2.1709	14.4	(0,0,4)
41.67	2.1672	49.2	(2,0,0)
42.83	2.1115	1.2	(0,3,2)
42.85	2.1107	34.1	(1,3,0)
43.52	2.0797	3.2	(0,1,4)
44.16	2.0510	2.1	(1,3,1)

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Energy Properties

Formation Energy/atom

-0.51313

eV/atom

Energy/atom

-28.10192

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.1019

eV/atom

Volume/atom

19.49

Å³

c/a Ratio

2.0034

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0011

μB

Mag. Ordering

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

Ga · 0.429

Element Family

PostTransition-Noble

Solute Fraction

0.571

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0042

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3493

J/mol·K

Ω Parameter

0.1983

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.910%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5322

smaller = more stable mixing

VEC

6.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-36.306

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9141

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.495

Family

Ga-rich Multi-Component

Matrix Element

Ga · 0.429

Related Tasks

Related computation task IDs (1)

aaahfnic

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295710

Reference Citation

The crystal structure and related material properties of Ca(GaAu)3 were obtained from the Materials Project database (MP-ID: mp-3295710, 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_Ca(GaAu)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.33445327
_cell_length_b   7.24965448
_cell_length_c   8.68355404
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(GaAu)3
_chemical_formula_sum   'Ca2 Ga6 Au6'
_cell_volume   272.86582425
_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
  Ca  Ca0  1  0.50000000  0.00000000  0.74124667  1.0
  Ca  Ca1  1  0.00000000  0.50000000  0.25875333  1.0
  Ga  Ga2  1  0.00000000  0.30345853  0.89204260  1.0
  Ga  Ga3  1  0.50000000  0.19654147  0.10795740  1.0
  Ga  Ga4  1  0.00000000  0.69654147  0.89204260  1.0
  Ga  Ga5  1  0.00000000  0.00000000  0.38067221  1.0
  Ga  Ga6  1  0.50000000  0.80345853  0.10795740  1.0
  Ga  Ga7  1  0.50000000  0.50000000  0.61932779  1.0
  Au  Au8  1  0.00000000  0.72655152  0.60329312  1.0
  Au  Au9  1  0.50000000  0.77344848  0.39670688  1.0
  Au  Au10  1  0.50000000  0.50000000  0.94618294  1.0
  Au  Au11  1  0.00000000  0.00000000  0.05381706  1.0
  Au  Au12  1  0.50000000  0.22655152  0.39670688  1.0
  Au  Au13  1  0.00000000  0.27344848  0.60329312  1.0

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