GaNi3
Traditional Materials TRAMP-ID: mp-1184058 · Space group: P6_3/mmc (#194)
Basic Information
Formula
GaNi3
MP-ID
mp-1184058
Elements
2
Sites
8
Density
9.1993
g/cm³
Volume
88.74
ų
Cell a
5.0225
Å
Cell b
5.0225
Å
Cell c
4.0619
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 16)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 41.52 | 2.1749 | 24.9 | (2,0,-2,0) |
| 41.52 | 2.1749 | 24.9 | (0,2,-2,0) |
| 41.52 | 2.1748 | 24.9 | (2,-2,0,0) |
| 44.62 | 2.0310 | 80.5 | (0,0,0,2) |
| 47.42 | 1.9173 | 100.0 | (2,0,-2,1) |
| 47.42 | 1.9173 | 100.0 | (0,2,-2,1) |
| 47.42 | 1.9173 | 100.0 | (2,-2,0,1) |
| 62.58 | 1.4844 | 13.7 | (2,0,-2,2) |
| 62.58 | 1.4844 | 13.7 | (0,2,-2,2) |
| 62.58 | 1.4843 | 13.7 | (2,-2,0,2) |
| 75.75 | 1.2557 | 15.0 | (2,2,-4,0) |
| 75.75 | 1.2556 | 15.0 | (4,-2,-2,0) |
| 75.75 | 1.2556 | 15.0 | (2,-4,2,0) |
| 84.24 | 1.1494 | 16.9 | (2,0,-2,3) |
| 84.24 | 1.1494 | 16.9 | (0,2,-2,3) |
| 84.24 | 1.1494 | 16.9 | (2,-2,0,3) |
Energy Properties
Formation Energy/atom
-0.26170
eV/atom
Energy/atom
-12.10868
eV/atom
Energy above Hull
0.0173
eV/atom
Uncorrected Energy
-12.1087
eV/atom
Volume/atom
11.09
ų
c/a Ratio
0.8087
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.1232
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.023930
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.875
Family
Ni-based Alloy
Matrix Element
Ni · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1184058
Reference Citation
The crystal structure and related material properties of GaNi3 were obtained from the Materials Project database (MP-ID: mp-1184058, 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_GaNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02249463
_cell_length_b 5.02249091
_cell_length_c 4.06191274
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99667387
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaNi3
_chemical_formula_sum 'Ga2 Ni6'
_cell_volume 88.73897672
_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
Ga Ga0 1 0.33333187 0.66666833 0.75000000 1.0
Ga Ga1 1 0.66666813 0.33333167 0.25000000 1.0
Ni Ni2 1 0.16415916 0.32832718 0.25000000 1.0
Ni Ni3 1 0.67167770 0.83584111 0.25000000 1.0
Ni Ni4 1 0.16415768 0.83583804 0.25000000 1.0
Ni Ni5 1 0.83584084 0.67167282 0.75000000 1.0
Ni Ni6 1 0.32832230 0.16415889 0.75000000 1.0
Ni Ni7 1 0.83584232 0.16416196 0.75000000 1.0
