GaFe3
Traditional Materials TRAMP-ID: mp-1078766 · Space group: P6_3/mmc (#194)
Basic Information
Formula
GaFe3
MP-ID
mp-1078766
Elements
2
Sites
8
Density
8.0889
g/cm³
Volume
97.41
ų
Cell a
4.2183
Å
Cell b
5.1640
Å
Cell c
5.1640
Å
α Angle
120.01
°
β Angle
90.00
°
γ Angle
90.00
°
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 |
|---|---|---|---|
| 29.10 | 3.0687 | 2.3 | (1,1,-2,-1) |
| 29.10 | 3.0685 | 4.5 | (1,1,-2,0) |
| 40.33 | 2.2362 | 24.6 | (0,2,-2,-2) |
| 40.34 | 2.2359 | 24.7 | (0,2,-2,0) |
| 40.34 | 2.2359 | 24.7 | (0,0,0,2) |
| 42.88 | 2.1092 | 83.1 | (2,0,-2,0) |
| 45.93 | 1.9757 | 100.0 | (1,2,-3,-2) |
| 45.94 | 1.9756 | 99.9 | (1,2,-3,0) |
| 45.94 | 1.9756 | 99.9 | (1,0,-1,2) |
| 60.32 | 1.5343 | 13.8 | (2,2,-4,-2) |
| 60.33 | 1.5343 | 13.9 | (2,2,-4,0) |
| 60.33 | 1.5343 | 13.9 | (2,0,-2,2) |
| 73.33 | 1.2910 | 14.6 | (0,4,-4,-2) |
| 73.33 | 1.2910 | 14.6 | (0,2,-2,-4) |
| 73.34 | 1.2909 | 14.5 | (0,2,-2,2) |
| 80.73 | 1.1903 | 16.9 | (3,2,-5,-2) |
| 80.73 | 1.1903 | 16.9 | (3,2,-5,0) |
| 80.73 | 1.1903 | 16.9 | (3,0,-3,2) |
| 87.18 | 1.1181 | 2.3 | (0,4,-4,-4) |
| 87.19 | 1.1180 | 2.2 | (0,4,-4,0) |
| 87.19 | 1.1180 | 2.2 | (0,0,0,4) |
| 88.88 | 1.1011 | 17.4 | (2,4,-6,-2) |
| 88.88 | 1.1011 | 17.4 | (2,2,-4,-4) |
| 88.88 | 1.1010 | 17.3 | (2,2,-4,2) |
Energy Properties
Formation Energy/atom
-0.09517
eV/atom
Energy/atom
-7.20471
eV/atom
Energy above Hull
0.0402
eV/atom
Uncorrected Energy
-13.7581
eV/atom
Volume/atom
12.18
ų
c/a Ratio
1.2242
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
14.8537
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.152480
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 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
0.860
Family
Fe-rich Alloy
Matrix Element
Fe · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1078766
Reference Citation
The crystal structure and related material properties of GaFe3 were obtained from the Materials Project database (MP-ID: mp-1078766, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_GaFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21834133
_cell_length_b 5.16398769
_cell_length_c 5.16398485
_cell_angle_alpha 120.00750076
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaFe3
_chemical_formula_sum 'Ga2 Fe6'
_cell_volume 97.41137595
_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 0.75000000 0.66667827 0.33331973 1.0
Ga Ga1 1 0.25000000 0.33332173 0.66668027 1.0
Fe Fe2 1 0.75000000 0.15974832 0.31938958 1.0
Fe Fe3 1 0.75000000 0.15975545 0.84024355 1.0
Fe Fe4 1 0.75000000 0.68061142 0.84025068 1.0
Fe Fe5 1 0.25000000 0.84025168 0.68061042 1.0
Fe Fe6 1 0.25000000 0.84024455 0.15975645 1.0
Fe Fe7 1 0.25000000 0.31938858 0.15974932 1.0
