Basic Information
Formula
U4Ga12Fe
MP-ID
mp-642477
Elements
3
Sites
17
Density
9.7681
g/cm³
Volume
313.58
ų
Cell a
7.4130
Å
Cell b
7.4130
Å
Cell c
7.4130
Å
α Angle
109.47
°
β Angle
109.47
°
γ Angle
109.47
°
Space Group
Im-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cI
Stability
No
Packing Fraction
0.6802
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 |
|---|---|---|---|
| 20.75 | 4.2799 | 29.6 | (1,1,-1) |
| 29.52 | 3.0263 | 43.9 | (2,0,0) |
| 33.09 | 2.7068 | 1.8 | (2,1,-1) |
| 36.36 | 2.4710 | 100.0 | (1,1,1) |
| 39.39 | 2.2877 | 2.8 | (2,1,0) |
| 42.23 | 2.1399 | 55.9 | (2,2,-2) |
| 44.93 | 2.0176 | 1.7 | (3,0,0) |
| 47.50 | 1.9140 | 18.0 | (3,1,-1) |
| 49.98 | 1.8249 | 2.5 | (2,1,1) |
| 52.36 | 1.7473 | 16.3 | (2,2,0) |
| 61.26 | 1.5132 | 35.1 | (4,0,0) |
| 65.42 | 1.4266 | 9.9 | (3,1,1) |
| 69.45 | 1.3534 | 10.8 | (4,2,-2) |
| 73.37 | 1.2904 | 35.3 | (3,3,-1) |
| 75.30 | 1.2621 | 1.1 | (4,2,-1) |
| 77.21 | 1.2355 | 11.4 | (2,2,2) |
| 81.00 | 1.1870 | 3.4 | (5,1,-1) |
| 82.88 | 1.1648 | 2.0 | (3,3,0) |
| 84.75 | 1.1438 | 12.0 | (4,2,0) |
Energy Properties
Formation Energy/atom
-0.23576
eV/atom
Energy/atom
-5.52828
eV/atom
Energy above Hull
0.0060
eV/atom
Uncorrected Energy
-5.5283
eV/atom
Volume/atom
18.45
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
8.1779
μB
Mag. Ordering
FiM
Mag. Sites
5
Magnetization/Volume
0.026080
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ga · 0.706
Element Family
N/A
Solute Fraction
0.294
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.590
Family
Ga-rich Multi-Component
Matrix Element
Ga · 0.706
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-642477
Reference Citation
The crystal structure and related material properties of U4Ga12Fe were obtained from the Materials Project database (MP-ID: mp-642477, 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_U4Ga12Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41295056
_cell_length_b 7.41295056
_cell_length_c 7.41295056
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural U4Ga12Fe
_chemical_formula_sum 'U4 Ga12 Fe1'
_cell_volume 313.58221236
_cell_formula_units_Z 1
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
U U0 1 0.00000000 0.50000000 0.00000000 1.0
U U1 1 0.50000000 0.00000000 0.00000000 1.0
U U2 1 0.50000000 0.50000000 0.50000000 1.0
U U3 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga4 1 0.25000000 0.50000000 0.75000000 1.0
Ga Ga5 1 0.28409400 0.28409400 0.00000000 1.0
Ga Ga6 1 0.71590600 0.71590600 0.00000000 1.0
Ga Ga7 1 0.00000000 0.71590600 0.71590600 1.0
Ga Ga8 1 0.50000000 0.75000000 0.25000000 1.0
Ga Ga9 1 0.00000000 0.28409400 0.28409400 1.0
Ga Ga10 1 0.75000000 0.25000000 0.50000000 1.0
Ga Ga11 1 0.75000000 0.50000000 0.25000000 1.0
Ga Ga12 1 0.25000000 0.75000000 0.50000000 1.0
Ga Ga13 1 0.28409400 0.00000000 0.28409400 1.0
Ga Ga14 1 0.50000000 0.25000000 0.75000000 1.0
Ga Ga15 1 0.71590600 0.00000000 0.71590600 1.0
Fe Fe16 1 0.00000000 0.00000000 0.00000000 1.0
