Basic Information
Formula
U6Fe16Si7
MP-ID
mp-642279
Elements
3
Sites
29
Density
10.6555
g/cm³
Volume
392.45
ų
Cell a
8.2180
Å
Cell b
8.2180
Å
Cell c
8.2180
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
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 |
|---|---|---|---|
| 13.19 | 6.7100 | 4.1 | (1,1,1) |
| 15.25 | 5.8110 | 8.6 | (1,1,0) |
| 21.63 | 4.1090 | 13.3 | (2,1,1) |
| 26.57 | 3.3550 | 95.6 | (2,2,2) |
| 30.77 | 2.9055 | 22.4 | (2,2,0) |
| 33.61 | 2.6663 | 17.9 | (3,2,2) |
| 34.51 | 2.5988 | 19.9 | (3,2,1) |
| 37.93 | 2.3723 | 33.7 | (3,3,2) |
| 40.32 | 2.2367 | 80.7 | (3,3,3) |
| 44.08 | 2.0545 | 100.0 | (4,2,2) |
| 46.21 | 1.9645 | 1.3 | (4,3,2) |
| 46.91 | 1.9370 | 17.1 | (4,3,3) |
| 49.61 | 1.8376 | 6.9 | (4,3,1) |
| 51.57 | 1.7723 | 2.7 | (4,4,3) |
| 52.21 | 1.7521 | 17.3 | (4,4,2) |
| 54.72 | 1.6775 | 4.9 | (4,4,4) |
| 56.55 | 1.6274 | 19.9 | (5,3,3) |
| 57.15 | 1.6117 | 5.9 | (5,3,2) |
| 59.52 | 1.5531 | 1.9 | (5,4,3) |
| 61.26 | 1.5131 | 22.1 | (5,4,4) |
| 64.10 | 1.4528 | 7.8 | (4,4,0) |
| 65.77 | 1.4199 | 17.6 | (5,5,3) |
| 66.32 | 1.4094 | 4.5 | (5,5,4) |
| 68.51 | 1.3697 | 18.1 | (5,5,2) |
Energy Properties
Formation Energy/atom
-0.36795
eV/atom
Energy/atom
-8.68678
eV/atom
Energy above Hull
0.0112
eV/atom
Uncorrected Energy
-8.7039
eV/atom
Volume/atom
13.53
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.3088
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000790
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.552
Element Family
N/A
Solute Fraction
0.448
Interstitial Fraction
0.241
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.662
Family
Fe-rich Alloy
Matrix Element
Fe · 0.552
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-642279
Reference Citation
The crystal structure and related material properties of U6Fe16Si7 were obtained from the Materials Project database (MP-ID: mp-642279, 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_U6Fe16Si7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.21798653
_cell_length_b 8.21798653
_cell_length_c 8.21798653
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U6Fe16Si7
_chemical_formula_sum 'U6 Fe16 Si7'
_cell_volume 392.44723783
_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 0.78187400 0.21812600 0.78187400 1.0
U U1 1 0.21812600 0.78187400 0.21812600 1.0
U U2 1 0.21812600 0.21812600 0.78187400 1.0
U U3 1 0.78187400 0.78187400 0.21812600 1.0
U U4 1 0.21812600 0.78187400 0.78187400 1.0
U U5 1 0.78187400 0.21812600 0.21812600 1.0
Fe Fe6 1 0.17054400 0.17054400 0.17054400 1.0
Fe Fe7 1 0.17054400 0.17054400 0.48836900 1.0
Fe Fe8 1 0.82945600 0.82945600 0.51163100 1.0
Fe Fe9 1 0.82945600 0.51163100 0.82945600 1.0
Fe Fe10 1 0.62188300 0.13435100 0.62188300 1.0
Fe Fe11 1 0.82945600 0.82945600 0.82945600 1.0
Fe Fe12 1 0.37811700 0.37811700 0.37811700 1.0
Fe Fe13 1 0.62188300 0.62188300 0.62188300 1.0
Fe Fe14 1 0.48836900 0.17054400 0.17054400 1.0
Fe Fe15 1 0.51163100 0.82945600 0.82945600 1.0
Fe Fe16 1 0.17054400 0.48836900 0.17054400 1.0
Fe Fe17 1 0.62188300 0.62188300 0.13435100 1.0
Fe Fe18 1 0.37811700 0.37811700 0.86564900 1.0
Fe Fe19 1 0.86564900 0.37811700 0.37811700 1.0
Fe Fe20 1 0.37811700 0.86564900 0.37811700 1.0
Fe Fe21 1 0.13435100 0.62188300 0.62188300 1.0
Si Si22 1 0.50000000 0.50000000 0.00000000 1.0
Si Si23 1 0.50000000 0.50000000 0.50000000 1.0
Si Si24 1 0.50000000 0.00000000 0.50000000 1.0
Si Si25 1 0.00000000 0.00000000 0.50000000 1.0
Si Si26 1 0.00000000 0.50000000 0.50000000 1.0
Si Si27 1 0.00000000 0.50000000 0.00000000 1.0
Si Si28 1 0.50000000 0.00000000 0.00000000 1.0
