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U5(GeOs)3

Alexandria ALEX

Alex-ID: agm005680814 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
U5(GeOs)3
Alex-ID
agm005680814
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
234.47
ų
Cell a
3.8732
Å
Cell b
8.3607
Å
Cell c
8.3607
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U5(GeOs)3
U
5.00 · 45.5%
Ge
3.00 · 27.3%
Os
3.00 · 27.3%

Energy & Stability

Energy above hull
0.6336
eV/atom
Formation energy
0.3355
eV/atom
Corrected total energy
-100.2921
eV
Raw total energy
-100.2921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.0491
Total magnetisation
7.2194
μB

Additional Information

Prototype ID

A3B3C5_68_spg189

Decomposition

U2Ge U4Ge6Os7 U2Os

Computed at

2023-06-22 22:36:38.299509

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: agm005680814).

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 agm005680814
data_agm005680814
_cell_length_a     3.87319
_cell_length_b     8.36067
_cell_length_c     8.36067
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       234.46736
_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 0.66667 0.33333 1.00000
  U2 U 0.50000 0.33333 0.66667 1.00000
  U3 U 0.50000 0.36491 1.00000 1.00000
  U4 U 0.50000 0.63509 0.63509 1.00000
  U5 U 0.50000 1.00000 0.36491 1.00000
  Ge1 Ge 0.00000 0.63209 0.00000 1.00000
  Ge2 Ge 0.00000 0.00000 0.63209 1.00000
  Ge3 Ge 0.00000 0.36791 0.36791 1.00000
  Os1 Os 0.50000 0.81324 1.00000 1.00000
  Os2 Os 0.50000 0.18676 0.18676 1.00000
  Os3 Os 0.50000 1.00000 0.81324 1.00000
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