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Ga2NiO4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1178203 · Space group: I4_1/amd (#141)

Basic Information

Formula
Ga2NiO4
MP-ID
mp-1178203
Elements
3
Sites
28
Density
5.7947
g/cm³
Volume
300.47
ų
Cell a
5.8907
Å
Cell b
10.3223
Å
Cell c
5.9823
Å
α Angle
75.08
°
β Angle
60.51
°
γ Angle
73.42
°
Space Group
I4_1/amd
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
18.11 4.8977 43.4 (0,2,0)
18.23 4.8674 43.9 (1,1,0)
18.23 4.8666 44.0 (1,0,1)
18.29 4.8515 45.7 (0,1,1)
29.67 3.0111 50.6 (1,3,0)
29.67 3.0108 50.6 (1,-2,1)
29.89 2.9897 49.3 (1,0,-1)
29.89 2.9892 49.3 (1,1,2)
30.28 2.9519 46.7 (0,3,1)
30.35 2.9453 46.5 (2,1,1)
34.51 2.5987 94.9 (0,3,-1)
34.67 2.5874 93.8 (1,2,-1)
34.67 2.5870 93.8 (1,-1,2)
34.80 2.5780 94.0 (0,0,2)
35.48 2.5304 96.8 (1,4,1)
35.48 2.5304 96.7 (1,-3,0)
35.57 2.5241 99.3 (2,3,1)
35.57 2.5240 99.4 (2,-1,1)
35.66 2.5178 96.2 (2,0,0)
35.66 2.5177 100.0 (1,-2,-1)
35.66 2.5175 96.2 (2,2,2)
35.66 2.5175 99.9 (1,3,2)
36.70 2.4488 46.7 (0,4,0)
36.94 2.4337 43.3 (2,2,0)
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Energy Properties

Formation Energy/atom
-1.93441
eV/atom
Energy/atom
-6.45272
eV/atom
Energy above Hull
0.0760
eV/atom
Uncorrected Energy
-5.6972
eV/atom
Volume/atom
10.73
ų
c/a Ratio
1.0155

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
AFM
Mag. Sites
4
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9557
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9457
J/mol·K
Ω Parameter
0.8875
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
39.155%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7907
smaller = more stable mixing
VEC
4.571
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.265
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8699
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.512
Family
O-rich Multi-Component
Matrix Element
O · 0.571

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1178203
Reference Citation

The crystal structure and related material properties of Ga2NiO4 were obtained from the Materials Project database (MP-ID: mp-1178203, 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_Ga2NiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89066902
_cell_length_b   10.32226740
_cell_length_c   5.98224561
_cell_angle_alpha   75.08207296
_cell_angle_beta   60.51430236
_cell_angle_gamma   73.41855803
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ga2NiO4
_chemical_formula_sum   'Ga8 Ni4 O16'
_cell_volume   300.47241472
_cell_formula_units_Z   4
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
  Ga  Ga0  1  0.56252800  0.81245800  0.06248600  1.0
  Ga  Ga1  1  0.06251900  0.31253100  0.56244400  1.0
  Ga  Ga2  1  0.06251600  0.31253000  0.06249500  1.0
  Ga  Ga3  1  0.56249200  0.81247600  0.56252000  1.0
  Ga  Ga4  1  0.06250000  0.81249600  0.56251800  1.0
  Ga  Ga5  1  0.56250900  0.31252200  0.06248000  1.0
  Ga  Ga6  1  0.31223200  0.06321300  0.31223900  1.0
  Ga  Ga7  1  0.81277800  0.56174700  0.81278200  1.0
  Ni  Ni8  1  0.49734700  0.50199700  0.50339800  1.0
  Ni  Ni9  1  0.62762600  0.12301400  0.62164100  1.0
  Ni  Ni10  1  0.99931200  0.00108700  0.99996500  1.0
  Ni  Ni11  1  0.12557100  0.62409100  0.12520000  1.0
  O  O12  1  0.68840000  0.91784400  0.70546800  1.0
  O  O13  1  0.18746900  0.42099600  0.20390000  1.0
  O  O14  1  0.93074800  0.69532100  0.91148500  1.0
  O  O15  1  0.42653900  0.19642000  0.41413600  1.0
  O  O16  1  0.19430900  0.92956700  0.21354400  1.0
  O  O17  1  0.69849000  0.42858100  0.71079800  1.0
  O  O18  1  0.96289600  0.19637900  0.41419100  1.0
  O  O19  1  0.46266000  0.69537000  0.91123400  1.0
  O  O20  1  0.43657800  0.70712600  0.41953900  1.0
  O  O21  1  0.93751800  0.20408300  0.92099300  1.0
  O  O22  1  0.42142600  0.18982600  0.96741200  1.0
  O  O23  1  0.92097200  0.68620400  0.47167100  1.0
  O  O24  1  0.20390800  0.93876500  0.65342500  1.0
  O  O25  1  0.70357400  0.43517900  0.15762300  1.0
  O  O26  1  0.66245900  0.92954700  0.21364900  1.0
  O  O27  1  0.16212300  0.42863100  0.71076400  1.0
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