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UAlGeSe

Alexandria ALEX

Alex-ID: agm005202174 · Space group: P4/nmm (#129)

Basic Information

Formula
UAlGeSe
Alex-ID
agm005202174
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
166.44
ų
Cell a
4.3851
Å
Cell b
4.3851
Å
Cell c
8.6554
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UAlGeSe
U
2.00 · 25.0%
Al
2.00 · 25.0%
Ge
2.00 · 25.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2133
eV/atom
Formation energy
-0.3981
eV/atom
Corrected total energy
-49.4685
eV
Raw total energy
-49.4685
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
13.1175
Total magnetisation
5.0040
μB

Additional Information

Prototype ID

ABCD_0_spg129

Decomposition

UAlGe2 AlSe U2Se3 Al

Computed at

2022-07-10 08:55:44.801982

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: agm005202174).

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 agm005202174
data_agm005202174
_cell_length_a     4.38512
_cell_length_b     4.38512
_cell_length_c     8.65538
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       166.43681
_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 0.00000 0.71665 1.00000
  U2 U 0.00000 0.50000 0.28335 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.00000 0.50000 0.82544 1.00000
  Ge2 Ge 0.50000 0.00000 0.17456 1.00000
  Se1 Se 0.00000 0.00000 0.50000 1.00000
  Se2 Se 0.50000 0.50000 0.50000 1.00000
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