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U3(Si2Os)2

Alexandria ALEX

Alex-ID: agm005647100 · Space group: C2/m (#12)

Basic Information

Formula
U3(Si2Os)2
Alex-ID
agm005647100
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
164.46
ų
Cell a
4.1614
Å
Cell b
5.6371
Å
Cell c
7.9280
Å
α angle
106.61
°
β angle
90.00
°
γ angle
111.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3(Si2Os)2
U
3.00 · 33.3%
Si
4.00 · 44.4%
Os
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0999
eV/atom
Formation energy
-0.3814
eV/atom
Corrected total energy
-81.4490
eV
Raw total energy
-81.4490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
15.6437
Total magnetisation
3.8735
μB

Additional Information

Prototype ID

A2B3C4_33_spg2

Decomposition

U2Si2Os USi3 U4Si6Os7

Computed at

2023-06-28 08:31:16.438791

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: agm005647100).

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 agm005647100
data_agm005647100
_cell_length_a     4.16141
_cell_length_b     5.63714
_cell_length_c     7.92801
_cell_angle_alpha  106.61460
_cell_angle_beta   90.00000
_cell_angle_gamma  111.66052
_cell_volume       164.46288
_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 0.67724 0.35447 0.65740 1.00000
  U2 U 0.00000 0.00000 0.00000 1.00000
  U3 U 0.32276 0.64553 0.34260 1.00000
  Si1 Si 0.72423 0.44846 0.05569 1.00000
  Si2 Si 0.27577 0.55154 0.94431 1.00000
  Si3 Si 0.96149 0.92298 0.62124 1.00000
  Si4 Si 0.03851 0.07702 0.37876 1.00000
  Os1 Os 0.60739 0.21477 0.27731 1.00000
  Os2 Os 0.39261 0.78523 0.72269 1.00000
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