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Y3U2Os7

Alexandria ALEX

Alex-ID: agm024473852 · Space group: R-3m (#166)

Basic Information

Formula
Y3U2Os7
Alex-ID
agm024473852
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
232.52
ų
Cell a
5.7567
Å
Cell b
5.7567
Å
Cell c
8.7607
Å
α angle
70.75
°
β angle
109.25
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3U2Os7
Y
3.00 · 25.0%
U
2.00 · 16.7%
Os
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1389
eV/atom
Formation energy
-0.1478
eV/atom
Corrected total energy
-122.3472
eV
Raw total energy
-122.3472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9826
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

Y2UOs3 UOs3 YOs2

Computed at

2025-05-17 16:40:41

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: agm024473852).

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 agm024473852
data_agm024473852
_cell_length_a     5.75672
_cell_length_b     5.75672
_cell_length_c     8.76072
_cell_angle_alpha  70.74709
_cell_angle_beta   109.25291
_cell_angle_gamma  119.98920
_cell_volume       232.51683
_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
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Y2 Y 0.85839 0.14161 0.07421 1.00000
  Y3 Y 0.14161 0.85839 0.92579 1.00000
  U1 U 0.66274 0.33726 0.48887 1.00000
  U2 U 0.33726 0.66274 0.51113 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
  Os2 Os 0.41238 0.07500 0.24849 1.00000
  Os3 Os 0.92500 0.58762 0.24849 1.00000
  Os4 Os 0.41207 0.58793 0.24797 1.00000
  Os5 Os 0.58762 0.92500 0.75151 1.00000
  Os6 Os 0.58793 0.41207 0.75203 1.00000
  Os7 Os 0.07500 0.41238 0.75151 1.00000
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