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USiGe

Alexandria ALEX

Alex-ID: agm005684787 · Space group: P4_2/mmc (#131)

Basic Information

Formula
USiGe
Alex-ID
agm005684787
Elements
3
Sites
6
Space group
P4_2/mmc (#131)
Crystal system
tetragonal
Volume
127.31
ų
Cell a
5.1458
Å
Cell b
3.5928
Å
Cell c
10.9248
Å
α angle
70.75
°
β angle
118.12
°
γ angle
134.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
USiGe
U
2.00 · 33.3%
Si
2.00 · 33.3%
Ge
2.00 · 33.3%

Energy & Stability

Energy above hull
0.5241
eV/atom
Formation energy
0.1726
eV/atom
Corrected total energy
-41.6214
eV
Raw total energy
-41.6214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2208
Total magnetisation
5.0519
μB

Additional Information

Prototype ID

ABC_514_spg129

Decomposition

USi USi3 UGe3

Computed at

2023-06-18 11:41:37.709043

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: agm005684787).

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 agm005684787
data_agm005684787
_cell_length_a     5.14583
_cell_length_b     3.59280
_cell_length_c     10.92483
_cell_angle_alpha  70.74695
_cell_angle_beta   118.12452
_cell_angle_gamma  134.38005
_cell_volume       127.31183
_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 0.50000 0.00000 1.00000
  U2 U 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.74710 0.99996 0.24725 1.00000
  Si2 Si 0.25290 0.00004 0.75275 1.00000
  Ge1 Ge 0.74717 0.00033 0.74694 1.00000
  Ge2 Ge 0.25283 0.99967 0.25306 1.00000
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