Ca2GaCu2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-30472 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Ca2GaCu2

MP-ID

mp-30472

Elements

Sites

Density

4.4855

g/cm³

Volume

102.54

Å³

Cell a

5.6407

Cell b

5.6407

Cell c

5.6407

α Angle

135.39

β Angle

123.47

γ Angle

74.72

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
19.34	4.5892	9.8	(1,0,0)
19.80	4.4834	60.4	(1,1,-1)
23.02	3.8635	5.1	(0,1,0)
33.45	2.6788	61.7	(1,1,0)
34.38	2.6084	29.5	(2,1,-1)
36.67	2.4508	22.8	(1,2,-1)
39.26	2.2946	16.4	(2,0,0)
40.23	2.2417	23.6	(2,2,-2)
41.08	2.1970	100.0	(1,0,1)
42.22	2.1406	34.7	(1,-1,-1)
46.83	1.9400	2.1	(0,1,1)
47.04	1.9317	12.8	(0,2,0)
48.93	1.8615	4.0	(2,2,-1)
50.54	1.8058	18.3	(2,1,0)
52.39	1.7465	1.3	(2,-1,1)
55.54	1.6547	13.7	(1,2,0)
59.01	1.5653	8.7	(1,1,1)
59.73	1.5482	13.8	(1,3,-1)
59.93	1.5436	8.7	(2,0,1)
60.52	1.5298	6.1	(3,0,0)
62.11	1.4945	7.6	(3,3,-3)
66.49	1.4063	32.3	(3,2,-1)
69.46	1.3533	1.1	(1,0,2)
70.52	1.3355	6.7	(2,-2,2)

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Energy Properties

Formation Energy/atom

-0.29226

eV/atom

Energy/atom

-9.73485

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-9.7349

eV/atom

Volume/atom

20.51

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

K_VRH

53.652

GPa

G_VRH

25.146

GPa

Young's Modulus E

65.245

GPa

Poisson Ratio ν

0.297

Pugh Ratio K/G

2.134

Vickers Hardness Est.

2.435

GPa

Ductility

Brittle

Anisotropy

1.038

Lame λ

36.888

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ca · 0.400

Element Family

Alkali-AlkEarth

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.4823

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.866%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4275

smaller = more stable mixing

VEC

5.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.091

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.468

Family

Ca-rich Multi-Component

Matrix Element

Ca · 0.400

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.0380

Homogeneous Poisson ν

0.2970

Debye Temperature

287.5

Sound Velocity

2,643.8

m/s

Homogeneity

0.2970

Related Tasks

Related computation task IDs (5)

aaadmoez aaadszut aaaemtay aaaeqqnw aaafiehg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30472

Reference Citation

The crystal structure and related material properties of Ca2GaCu2 were obtained from the Materials Project database (MP-ID: mp-30472, 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_Ca2GaCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64066740
_cell_length_b   5.64066740
_cell_length_c   5.64066740
_cell_angle_alpha   135.39473514
_cell_angle_beta   123.47428492
_cell_angle_gamma   74.72072141
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2GaCu2
_chemical_formula_sum   'Ca2 Ga1 Cu2'
_cell_volume   102.53553146
_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  0.30549181  0.80549181  0.50000000  1.0
  Ca  Ca1  1  0.69450819  0.19450819  0.50000000  1.0
  Ga  Ga2  1  -0.00000000  0.00000000  -0.00000000  1.0
  Cu  Cu3  1  0.74647351  0.50000000  0.24647351  1.0
  Cu  Cu4  1  0.25352649  0.50000000  0.75352649  1.0

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