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UGeSb

Alexandria ALEX

Alex-ID: agm005678897 · Space group: Cmcm (#63)

Basic Information

Formula
UGeSb
Alex-ID
agm005678897
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
140.71
ų
Cell a
4.0762
Å
Cell b
4.3972
Å
Cell c
8.1526
Å
α angle
105.65
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UGeSb
U
2.00 · 33.3%
Ge
2.00 · 33.3%
Sb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0508
eV/atom
Formation energy
-0.2578
eV/atom
Corrected total energy
-41.6025
eV
Raw total energy
-41.6025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
11.0668
Total magnetisation
5.1264
μB

Additional Information

Prototype ID

ABC_30_spg11

Decomposition

U4Sb5 UGe3 USb2

Computed at

2023-06-17 12:24:06.163509

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: agm005678897).

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 agm005678897
data_agm005678897
_cell_length_a     4.07620
_cell_length_b     4.39718
_cell_length_c     8.15264
_cell_angle_alpha  105.64512
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       140.71223
_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 0.25000 0.09265 0.18531 1.00000
  U2 U 0.75000 0.90735 0.81469 1.00000
  Ge1 Ge 0.25000 0.44507 0.89013 1.00000
  Ge2 Ge 0.75000 0.55493 0.10987 1.00000
  Sb1 Sb 0.25000 0.74804 0.49607 1.00000
  Sb2 Sb 0.75000 0.25196 0.50393 1.00000
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