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Ca3(GaNi)4

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-11285 · Space group: I-43m (#217)

Basic Information

Formula
Ca3(GaNi)4
MP-ID
mp-11285
Elements
3
Sites
11
Density
5.3514
g/cm³
Volume
196.70
ų
Cell a
6.3456
Å
Cell b
6.3456
Å
Cell c
6.3456
Å
α Angle
109.47
°
β Angle
109.47
°
γ Angle
109.47
°
Space Group
I-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
Cubic I
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
17.11 5.1812 83.3 (0,1,0)
17.11 5.1812 16.7 (1,0,0)
24.29 3.6637 10.6 (1,1,-1)
29.87 2.9914 18.5 (2,0,-1)
34.63 2.5906 100.0 (2,0,0)
38.87 2.3171 17.0 (1,-1,-2)
38.87 2.3171 85.2 (2,1,-2)
42.75 2.1152 10.2 (1,1,-3)
42.75 2.1152 3.4 (3,-1,-1)
46.37 1.9583 71.6 (1,0,-3)
46.37 1.9583 23.9 (2,1,0)
53.02 1.7271 73.8 (3,-2,1)
53.02 1.7271 14.8 (2,2,-1)
56.14 1.6384 1.7 (1,-1,3)
59.14 1.5622 20.5 (1,1,-4)
59.14 1.5622 1.9 (4,-1,-1)
62.05 1.4957 3.9 (2,0,-4)
62.05 1.4957 11.8 (4,0,-2)
64.89 1.4370 12.7 (1,0,-4)
64.89 1.4370 3.7 (3,2,-3)
70.38 1.3378 6.1 (2,-1,-4)
70.38 1.3378 5.2 (3,2,-4)
73.05 1.2953 2.8 (0,0,4)
73.05 1.2953 11.1 (4,0,-4)
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Energy Properties

Formation Energy/atom
-0.48715
eV/atom
Energy/atom
-4.23713
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-10.9426
eV/atom
Volume/atom
17.88
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
59.548
GPa
GVRH
34.840
GPa
Young's Modulus E
87.463
GPa
Poisson Ratio ν
0.255
Pugh Ratio K/G
1.709
Vickers Hardness Est.
5.527
GPa
Ductility
Ductile
Anisotropy
0.865
Lame λ
36.321
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ga · 0.364
Element Family
PostTransition-Noble
Solute Fraction
0.636
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0901
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.0628
J/mol·K
Ω Parameter
0.3289
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.570%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3854
smaller = more stable mixing
VEC
5.273
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-28.730
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9922
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.443
Family
Ga-rich Multi-Component
Matrix Element
Ga · 0.364

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.8650
Homogeneous Poisson ν
0.2550
Debye Temperature
322.6
K
Sound Velocity
2,834.4
m/s
Homogeneity
0.2550

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-11285
Reference Citation

The crystal structure and related material properties of Ca3(GaNi)4 were obtained from the Materials Project database (MP-ID: mp-11285, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Ca3(GaNi)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.34562807
_cell_length_b   6.34562859
_cell_length_c   6.34562886
_cell_angle_alpha   109.47121824
_cell_angle_beta   109.47121989
_cell_angle_gamma   109.47122429
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3(GaNi)4
_chemical_formula_sum   'Ca3 Ga4 Ni4'
_cell_volume   196.69894802
_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  0.50000000  0.50000000  1.0
  Ca  Ca1  1  0.50000000  0.00000000  0.50000000  1.0
  Ca  Ca2  1  0.50000000  0.50000000  -0.00000000  1.0
  Ga  Ga3  1  -0.00000000  -0.00000000  0.60995115  1.0
  Ga  Ga4  1  0.60995115  0.00000000  0.00000000  1.0
  Ga  Ga5  1  0.39004885  0.39004885  0.39004885  1.0
  Ga  Ga6  1  0.00000000  0.60995115  -0.00000000  1.0
  Ni  Ni7  1  -0.00000000  0.24489270  0.00000000  1.0
  Ni  Ni8  1  0.24489270  -0.00000000  -0.00000000  1.0
  Ni  Ni9  1  0.00000000  0.00000000  0.24489270  1.0
  Ni  Ni10  1  0.75510730  0.75510730  0.75510730  1.0
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