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UGaSi

Alexandria ALEX

Alex-ID: agm005702791 · Space group: Imm2 (#44)

Basic Information

Formula
UGaSi
Alex-ID
agm005702791
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
107.92
ų
Cell a
3.6985
Å
Cell b
5.7207
Å
Cell c
5.7207
Å
α angle
79.16
°
β angle
71.14
°
γ angle
71.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UGaSi
U
2.00 · 33.3%
Ga
2.00 · 33.3%
Si
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1218
eV/atom
Formation energy
-0.1893
eV/atom
Corrected total energy
-40.6167
eV
Raw total energy
-40.6167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0274
eV
DOS at Fermi level
7.7904
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC_33_spg12

Decomposition

UGa3 USi3 USi

Computed at

2023-06-19 12:27:58.602311

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: agm005702791).

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 agm005702791
data_agm005702791
_cell_length_a     3.69851
_cell_length_b     5.72074
_cell_length_c     5.72075
_cell_angle_alpha  79.15636
_cell_angle_beta   71.14003
_cell_angle_gamma  71.14027
_cell_volume       107.91915
_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 0.44863 0.07565 0.17995 1.00000
  U2 U 0.16678 0.85750 0.96180 1.00000
  Ga1 Ga 0.95154 0.74364 0.50611 1.00000
  Ga2 Ga 0.95156 0.40181 0.84794 1.00000
  Si1 Si 0.67255 0.17700 0.63076 1.00000
  Si2 Si 0.67254 0.52646 0.28130 1.00000
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