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U2Si5Os3

Alexandria ALEX

Alex-ID: agm005284969 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
U2Si5Os3
Alex-ID
agm005284969
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
330.12
ų
Cell a
8.1084
Å
Cell b
8.1084
Å
Cell c
5.7599
Å
α angle
70.34
°
β angle
70.34
°
γ angle
92.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Si5Os3
U
4.00 · 20.0%
Si
10.00 · 50.0%
Os
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5088
eV/atom
Corrected total energy
-176.9376
eV
Raw total energy
-176.9376
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
26.4248
Total magnetisation
7.0194
μB

Additional Information

Prototype ID

A2B3C5_1_spg72

Decomposition

U2Si5Os3

Computed at

2022-12-12 19:44:06.490607

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: agm005284969).

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 agm005284969
data_agm005284969
_cell_length_a     8.10842
_cell_length_b     8.10842
_cell_length_c     5.75991
_cell_angle_alpha  70.33915
_cell_angle_beta   70.33915
_cell_angle_gamma  92.84042
_cell_volume       330.12099
_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 0.86935 0.59530 0.76068 1.00000
  U2 U 0.40470 0.13065 0.73932 1.00000
  U3 U 0.13065 0.40470 0.23932 1.00000
  U4 U 0.59530 0.86935 0.26068 1.00000
  Si1 Si 0.06389 0.26292 0.83620 1.00000
  Si2 Si 0.73708 0.93611 0.66380 1.00000
  Si3 Si 0.93611 0.73708 0.16380 1.00000
  Si4 Si 0.26292 0.06389 0.33620 1.00000
  Si5 Si 0.20402 0.79598 0.75000 1.00000
  Si6 Si 0.79598 0.20402 0.25000 1.00000
  Si7 Si 0.51633 0.48367 0.75000 1.00000
  Si8 Si 0.48367 0.51633 0.25000 1.00000
  Si9 Si 0.77637 0.22363 0.75000 1.00000
  Si10 Si 0.22363 0.77637 0.25000 1.00000
  Os1 Os 0.25346 0.54341 0.63765 1.00000
  Os2 Os 0.45659 0.74654 0.86235 1.00000
  Os3 Os 0.74654 0.45659 0.36235 1.00000
  Os4 Os 0.54341 0.25346 0.13765 1.00000
  Os5 Os 0.99924 0.00076 0.75000 1.00000
  Os6 Os 0.00076 0.99924 0.25000 1.00000
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