Navigation

HEAS Data Platform · Materials Science Database

U2(SiGe)3

Alexandria ALEX

Alex-ID: agm005245076 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
U2(SiGe)3
Alex-ID
agm005245076
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
139.20
ų
Cell a
4.1122
Å
Cell b
4.1356
Å
Cell c
8.1851
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2(SiGe)3
U
2.00 · 25.0%
Si
3.00 · 37.5%
Ge
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0251
eV/atom
Formation energy
-0.3294
eV/atom
Corrected total energy
-55.3327
eV
Raw total energy
-55.3327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
5.3852
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_18_spg47

Decomposition

USi3 UGe3

Computed at

2023-04-21 02:14:44.783198

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: agm005245076).

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 agm005245076
data_agm005245076
_cell_length_a     4.11217
_cell_length_b     4.13557
_cell_length_c     8.18509
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       139.19699
_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 0.24608 1.00000
  U2 U 0.00000 0.00000 0.75392 1.00000
  Si1 Si 0.00000 0.50000 0.00000 1.00000
  Si2 Si 0.50000 0.00000 0.50000 1.00000
  Si3 Si 0.50000 0.00000 0.00000 1.00000
  Ge1 Ge 0.50000 0.50000 0.24244 1.00000
  Ge2 Ge 0.50000 0.50000 0.75756 1.00000
  Ge3 Ge 0.00000 0.50000 0.50000 1.00000
Get direct link