Ca(GaCu)6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3295993 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Ca(GaCu)6

MP-ID

mp-3295993

Elements

Sites

Density

7.4598

g/cm³

Volume

186.92

Å³

Cell a

6.5844

Cell b

6.5844

Cell c

6.5844

α Angle

134.82

β Angle

99.45

γ Angle

97.52

Space Group

Immm

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
14.57	6.0780	23.7	(1,0,0)
20.32	4.3708	17.8	(1,0,-1)
20.42	4.3488	7.2	(0,0,1)
20.46	4.3405	16.4	(1,1,-1)
20.87	4.2563	20.4	(1,-1,1)
33.22	2.6971	9.9	(2,-1,1)
35.49	2.5294	38.5	(1,-1,-1)
35.75	2.5118	63.4	(2,1,-2)
36.30	2.4748	14.6	(1,-1,2)
36.30	2.4748	14.6	(2,-2,1)
38.55	2.3352	3.5	(1,0,-2)
38.55	2.3352	1.2	(1,-2,0)
41.31	2.1854	81.7	(2,0,-2)
41.53	2.1744	37.7	(0,0,2)
41.53	2.1744	37.7	(2,-2,0)
41.61	2.1703	56.2	(2,2,-2)
41.76	2.1632	94.9	(1,2,-3)
41.76	2.1632	31.6	(0,3,-2)
42.03	2.1499	32.7	(0,2,-3)
42.03	2.1499	32.7	(3,-1,0)
42.48	2.1282	77.1	(2,-2,2)
44.73	2.0260	9.1	(3,0,0)
46.72	1.9441	100.0	(1,1,-3)
46.72	1.9441	100.0	(3,-1,-1)

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Energy Properties

Formation Energy/atom

-0.24183

eV/atom

Energy/atom

-11.07073

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.0707

eV/atom

Volume/atom

14.38

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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 · 0.462

Element Family

PostTransition-Noble

Solute Fraction

0.538

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9110

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5742

J/mol·K

Ω Parameter

0.6008

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.018%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2319

smaller = more stable mixing

VEC

6.615

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.745

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8292

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.538

Family

Ga-rich Multi-Component

Matrix Element

Ga · 0.462

Related Tasks

Related computation task IDs (1)

aaahfnsz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295993

Reference Citation

The crystal structure and related material properties of Ca(GaCu)6 were obtained from the Materials Project database (MP-ID: mp-3295993, 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(GaCu)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.58436337
_cell_length_b   6.58436278
_cell_length_c   6.58436416
_cell_angle_alpha   134.81844375
_cell_angle_beta   99.45456581
_cell_angle_gamma   97.51997836
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(GaCu)6
_chemical_formula_sum   'Ca1 Ga6 Cu6'
_cell_volume   186.91518748
_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
  Ca  Ca0  1  0.00000000  0.00000000  0.00000000  1.0
  Ga  Ga1  1  0.65275200  0.00000000  0.65275200  1.0
  Ga  Ga2  1  0.34724800  1.00000000  0.34724800  1.0
  Ga  Ga3  1  0.65170153  0.65170153  1.00000000  1.0
  Ga  Ga4  1  0.34829847  0.34829847  0.00000000  1.0
  Ga  Ga5  1  0.19656465  0.69656465  0.50000000  1.0
  Ga  Ga6  1  0.80343535  0.30343535  0.50000000  1.0
  Cu  Cu7  1  0.00000000  0.00000000  0.50000000  1.0
  Cu  Cu8  1  0.00000000  0.50000000  0.00000000  1.0
  Cu  Cu9  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu10  1  0.50000000  0.00000000  0.00000000  1.0
  Cu  Cu11  1  0.23646862  0.50000000  0.73646862  1.0
  Cu  Cu12  1  0.76353138  0.50000000  0.26353138  1.0

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