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UGa9Re2

Alexandria ALEX

Alex-ID: agm047393307 · Space group: P6/mmm (#191)

Basic Information

Formula
UGa9Re2
Alex-ID
agm047393307
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
210.27
ų
Cell a
8.5868
Å
Cell b
8.5868
Å
Cell c
3.2931
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UGa9Re2
U
1.00 · 8.3%
Ga
9.00 · 75.0%
Re
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0908
eV/atom
Formation energy
-0.0624
eV/atom
Corrected total energy
-64.1972
eV
Raw total energy
-64.1972
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
7.4993
Total magnetisation
2.9145
μB

Additional Information

Prototype ID

AB2C9_251_spg65

Decomposition

Ga4Re UGa3 Re

Computed at

2025-05-23 12:54:41

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: agm047393307).

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 agm047393307
data_agm047393307
_cell_length_a     8.58685
_cell_length_b     8.58685
_cell_length_c     3.29314
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00700
_cell_volume       210.27035
_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 0.50000 0.50000 0.00000 1.00000
  Ga1 Ga 0.31191 0.12377 0.50000 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  Ga3 Ga 0.00000 0.50000 0.00000 1.00000
  Ga4 Ga 0.87623 0.68809 0.50000 1.00000
  Ga5 Ga 0.68809 0.87623 0.50000 1.00000
  Ga6 Ga 0.68815 0.31185 0.50000 1.00000
  Ga7 Ga 0.12377 0.31191 0.50000 1.00000
  Ga8 Ga 0.50000 0.00000 0.00000 1.00000
  Ga9 Ga 0.31185 0.68815 0.50000 1.00000
  Re1 Re 0.16666 0.83334 0.00000 1.00000
  Re2 Re 0.83334 0.16666 0.00000 1.00000
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