InGa3
Traditional Materials TRAMP-ID: mp-1184811 · Space group: P6_3/mmc (#194)
Basic Information
Formula
InGa3
MP-ID
mp-1184811
Elements
2
Sites
8
Density
6.2609
g/cm³
Volume
171.86
ų
Cell a
6.1740
Å
Cell b
6.1740
Å
Cell c
5.2059
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 19)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.86 | 3.7300 | 7.5 | (1,0,-1,1) |
| 28.92 | 3.0870 | 2.4 | (2,-1,-1,0) |
| 33.52 | 2.6734 | 7.7 | (2,-2,0,0) |
| 33.52 | 2.6734 | 15.5 | (2,0,-2,0) |
| 34.46 | 2.6030 | 29.0 | (0,0,0,2) |
| 37.83 | 2.3782 | 100.0 | (2,0,-2,1) |
| 44.85 | 2.0209 | 1.3 | (3,-1,-2,0) |
| 45.59 | 1.9900 | 1.4 | (2,-1,-1,2) |
| 48.83 | 1.8650 | 15.7 | (2,0,-2,2) |
| 57.76 | 1.5963 | 1.2 | (3,-1,-2,2) |
| 59.93 | 1.5435 | 16.4 | (4,-2,-2,0) |
| 63.96 | 1.4556 | 20.4 | (2,0,-2,3) |
| 65.44 | 1.4262 | 1.0 | (4,-1,-3,1) |
| 70.44 | 1.3367 | 2.5 | (4,0,-4,0) |
| 71.00 | 1.3276 | 19.4 | (4,-2,-2,2) |
| 72.65 | 1.3015 | 3.1 | (0,0,0,4) |
| 73.09 | 1.2947 | 13.2 | (4,0,-4,1) |
| 80.83 | 1.1891 | 3.4 | (4,0,-4,2) |
| 82.42 | 1.1702 | 3.3 | (2,0,-2,4) |
Energy Properties
Formation Energy/atom
0.06566
eV/atom
Energy/atom
-14.16107
eV/atom
Energy above Hull
0.0657
eV/atom
Uncorrected Energy
-2.8933
eV/atom
Volume/atom
21.48
ų
c/a Ratio
0.8432
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
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
Ga · 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
0.678
Family
Binary Alloy
Matrix Element
Ga · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1184811
Reference Citation
The crystal structure and related material properties of InGa3 were obtained from the Materials Project database (MP-ID: mp-1184811, 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_InGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17403015
_cell_length_b 6.17403015
_cell_length_c 5.20594100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000164
_symmetry_Int_Tables_number 1
_chemical_formula_structural InGa3
_chemical_formula_sum 'In2 Ga6'
_cell_volume 171.85705239
_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
In In0 1 0.33333300 0.66666700 0.75000000 1.0
In In1 1 0.66666700 0.33333300 0.25000000 1.0
Ga Ga2 1 0.16008200 0.32016400 0.25000000 1.0
Ga Ga3 1 0.67983600 0.83991800 0.25000000 1.0
Ga Ga4 1 0.16008200 0.83991800 0.25000000 1.0
Ga Ga5 1 0.83991800 0.67983600 0.75000000 1.0
Ga Ga6 1 0.32016400 0.16008200 0.75000000 1.0
Ga Ga7 1 0.83991800 0.16008200 0.75000000 1.0
