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U2TaSi2Os5

Alexandria ALEX

Alex-ID: agm005133529 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
U2TaSi2Os5
Alex-ID
agm005133529
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
333.83
ų
Cell a
3.5315
Å
Cell b
9.7226
Å
Cell c
9.7226
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2TaSi2Os5
U
4.00 · 20.0%
Ta
2.00 · 10.0%
Si
4.00 · 20.0%
Os
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1833
eV/atom
Formation energy
-0.2381
eV/atom
Corrected total energy
-207.6096
eV
Raw total energy
-207.6096
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.1008
Total magnetisation
4.4657
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

Ta3Os4 U2SiOs3 UOs3 U4Si6Os7

Computed at

2022-07-15 05:21:12.780754

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: agm005133529).

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 agm005133529
data_agm005133529
_cell_length_a     3.53153
_cell_length_b     9.72255
_cell_length_c     9.72255
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       333.82834
_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 0.67711 0.17711 1.00000
  U2 U 0.00000 0.32289 0.82289 1.00000
  U3 U 0.00000 0.17711 0.32289 1.00000
  U4 U 0.00000 0.82289 0.67711 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.00000 0.12111 0.62111 1.00000
  Si2 Si 0.00000 0.87889 0.37889 1.00000
  Si3 Si 0.00000 0.62111 0.87889 1.00000
  Si4 Si 0.00000 0.37889 0.12111 1.00000
  Os1 Os 0.50000 0.21025 0.07318 1.00000
  Os2 Os 0.50000 0.78975 0.92682 1.00000
  Os3 Os 0.50000 0.07318 0.78975 1.00000
  Os4 Os 0.50000 0.71025 0.42682 1.00000
  Os5 Os 0.50000 0.92682 0.21025 1.00000
  Os6 Os 0.50000 0.28975 0.57318 1.00000
  Os7 Os 0.50000 0.57318 0.71025 1.00000
  Os8 Os 0.50000 0.42682 0.28975 1.00000
  Os9 Os 0.50000 0.50000 0.00000 1.00000
  Os10 Os 0.50000 0.00000 0.50000 1.00000
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