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UGaFe6Ge5

Alexandria ALEX

Alex-ID: agm022205993 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
UGaFe6Ge5
Alex-ID
agm022205993
Elements
4
Sites
13
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
183.42
ų
Cell a
5.0809
Å
Cell b
5.0809
Å
Cell c
8.2040
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UGaFe6Ge5
U
1.00 · 7.7%
Ga
1.00 · 7.7%
Fe
6.00 · 46.2%
Ge
5.00 · 38.5%

Energy & Stability

Energy above hull
0.0400
eV/atom
Formation energy
-0.1714
eV/atom
Corrected total energy
-90.4090
eV
Raw total energy
-90.4090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
14.2569
Total magnetisation
11.2484
μB

Additional Information

Prototype ID

ABC5D6_36_spg187

Decomposition

UFe2Ge Ga3Fe12Ge U(Fe2Ge3)2 Ga3Fe

Computed at

2024-08-25 22:02:39.520248

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm022205993).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm022205993
data_agm022205993
_cell_length_a     5.08090
_cell_length_b     5.08090
_cell_length_c     8.20396
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       183.41520
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  U1 U 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.66667 0.33333 0.50000 1.00000
  Fe1 Fe 0.00055 0.50028 0.24773 1.00000
  Fe2 Fe 0.49972 0.99945 0.24773 1.00000
  Fe3 Fe 0.49972 0.50028 0.24773 1.00000
  Fe4 Fe 0.00055 0.50028 0.75227 1.00000
  Fe5 Fe 0.49972 0.99945 0.75227 1.00000
  Fe6 Fe 0.49972 0.50028 0.75227 1.00000
  Ge1 Ge 0.33333 0.66667 0.00000 1.00000
  Ge2 Ge 0.66667 0.33333 0.00000 1.00000
  Ge3 Ge 0.00000 0.00000 0.34712 1.00000
  Ge4 Ge 0.00000 0.00000 0.65288 1.00000
  Ge5 Ge 0.33333 0.66667 0.50000 1.00000
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