CaGa2Ni

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1080561 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

CaGa2Ni

MP-ID

mp-1080561

Elements

Sites

Density

5.4991

g/cm³

Volume

143.87

Å³

Cell a

5.5851

Cell b

5.5851

Cell c

6.9095

α Angle

90.00

β Angle

90.00

γ Angle

138.13

Space Group

Cmcm

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
17.00	5.2164	100.0	(1,-1,0)
21.34	4.1632	21.9	(1,-1,1)
23.87	3.7280	4.1	(1,0,0)
31.05	2.8803	3.2	(1,-1,2)
34.20	2.6220	64.8	(2,-1,0)
35.42	2.5340	78.8	(1,0,2)
36.66	2.4515	51.4	(2,-1,1)
36.83	2.4401	51.3	(2,-2,1)
42.93	2.1069	25.6	(1,-1,3)
43.32	2.0886	59.2	(2,-1,2)
43.47	2.0816	23.8	(2,-2,2)
45.45	1.9958	52.3	(1,1,0)
46.34	1.9594	80.3	(1,0,3)
48.86	1.8640	13.0	(2,0,0)
50.73	1.7997	4.5	(2,0,1)
51.14	1.7863	4.1	(3,-2,1)
52.64	1.7388	5.5	(3,-3,0)
52.91	1.7304	14.8	(2,-1,3)
53.01	1.7274	7.9	(0,0,4)
56.06	1.6405	1.1	(2,0,2)
56.09	1.6398	1.2	(1,-1,4)
56.44	1.6303	16.1	(3,-2,2)
58.93	1.5673	2.3	(1,0,4)
59.52	1.5532	17.1	(3,-3,2)

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Energy Properties

Formation Energy/atom

-0.50552

eV/atom

Energy/atom

-3.96601

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.0076

eV/atom

Volume/atom

17.98

Å³

c/a Ratio

1.2371

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

Ga · 0.500

Element Family

PostTransition-Noble

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

0.2676

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.484%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3674

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-27.854

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.509

Family

Ga-rich Multi-Component

Matrix Element

Ga · 0.500

Related Tasks

Related computation task IDs (5)

aaadmkao aaadswms aaaekumy aaaeuolg aaafbyjo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1080561

Reference Citation

The crystal structure and related material properties of CaGa2Ni were obtained from the Materials Project database (MP-ID: mp-1080561, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_CaGa2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58511366
_cell_length_b   5.58511366
_cell_length_c   6.90954114
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   138.12606508
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGa2Ni
_chemical_formula_sum   'Ca2 Ga4 Ni2'
_cell_volume   143.86678189
_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  0.55477006  0.44522994  0.75000000  1.0
  Ca  Ca1  1  0.44522994  0.55477006  0.25000000  1.0
  Ga  Ga2  1  0.83475514  0.16524486  0.94287059  1.0
  Ga  Ga3  1  0.16524486  0.83475514  0.05712941  1.0
  Ga  Ga4  1  0.83475514  0.16524486  0.55712941  1.0
  Ga  Ga5  1  0.16524486  0.83475514  0.44287059  1.0
  Ni  Ni6  1  0.71908855  0.28091145  0.25000000  1.0
  Ni  Ni7  1  0.28091145  0.71908855  0.75000000  1.0

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