Ce3Ga
Traditional Materials TRAMP-ID: mp-1183742 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Ce3Ga
MP-ID
mp-1183742
Elements
2
Sites
8
Density
8.1359
g/cm³
Volume
200.05
ų
Cell a
6.7421
Å
Cell b
6.7421
Å
Cell c
5.0818
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.20 | 3.8333 | 11.2 | (1,0,-1,1) |
| 26.44 | 3.3710 | 1.4 | (2,-1,-1,0) |
| 30.62 | 2.9194 | 8.3 | (2,0,-2,0) |
| 30.62 | 2.9194 | 16.6 | (2,-2,0,0) |
| 35.32 | 2.5409 | 23.6 | (0,0,0,2) |
| 35.46 | 2.5314 | 100.0 | (2,0,-2,1) |
| 40.89 | 2.2069 | 3.0 | (3,-1,-2,0) |
| 40.89 | 2.2069 | 1.5 | (2,-3,1,0) |
| 44.66 | 2.0291 | 1.0 | (2,-1,-1,2) |
| 47.43 | 1.9166 | 9.8 | (2,0,-2,2) |
| 47.43 | 1.9166 | 4.9 | (0,2,-2,2) |
| 50.19 | 1.8175 | 2.6 | (3,0,-3,1) |
| 50.19 | 1.8175 | 1.3 | (0,3,-3,1) |
| 54.44 | 1.6855 | 5.9 | (4,-2,-2,0) |
| 54.44 | 1.6855 | 11.7 | (2,2,-4,0) |
| 55.12 | 1.6662 | 3.8 | (3,-1,-2,2) |
| 56.57 | 1.6269 | 1.0 | (1,0,-1,3) |
| 63.49 | 1.4652 | 6.0 | (2,0,-2,3) |
| 63.49 | 1.4652 | 12.1 | (2,-2,0,3) |
| 63.76 | 1.4597 | 1.7 | (4,-4,0,0) |
| 66.58 | 1.4046 | 12.7 | (4,-2,-2,2) |
| 66.58 | 1.4046 | 6.4 | (2,-4,2,2) |
| 66.66 | 1.4030 | 4.6 | (4,0,-4,1) |
| 66.66 | 1.4030 | 4.6 | (4,-4,0,1) |
Energy Properties
Formation Energy/atom
-0.33577
eV/atom
Energy/atom
-26.32694
eV/atom
Energy above Hull
0.0012
eV/atom
Uncorrected Energy
-5.4568
eV/atom
Volume/atom
25.01
ų
c/a Ratio
0.7538
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.8840
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.009420
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ce · 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
0.721
Family
Binary Alloy
Matrix Element
Ce · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1183742
Reference Citation
The crystal structure and related material properties of Ce3Ga were obtained from the Materials Project database (MP-ID: mp-1183742, 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_Ce3Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74206200
_cell_length_b 6.74206066
_cell_length_c 5.08181200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999674
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3Ga
_chemical_formula_sum 'Ce6 Ga2'
_cell_volume 200.04819549
_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
Ce Ce0 1 0.17981700 0.35963500 0.25000000 1.0
Ce Ce1 1 0.64036600 0.82018400 0.25000000 1.0
Ce Ce2 1 0.17981800 0.82018400 0.25000000 1.0
Ce Ce3 1 0.82018300 0.64036600 0.75000100 1.0
Ce Ce4 1 0.35963500 0.17981700 0.75000100 1.0
Ce Ce5 1 0.82018300 0.17981700 0.75000100 1.0
Ga Ga6 1 0.33333300 0.66666600 0.75000100 1.0
Ga Ga7 1 0.66666600 0.33333400 0.25000000 1.0
