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U6HOs3

Alexandria ALEX

Alex-ID: agm007517606 · Space group: C2 (#5)

Basic Information

Formula
U6HOs3
Alex-ID
agm007517606
Elements
3
Sites
10
Space group
C2 (#5)
Crystal system
monoclinic
Volume
167.42
ų
Cell a
4.8557
Å
Cell b
5.4874
Å
Cell c
7.4136
Å
α angle
81.37
°
β angle
70.93
°
γ angle
63.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U6HOs3
U
6.00 · 60.0%
H
1.00 · 10.0%
Os
3.00 · 30.0%

Energy & Stability

Energy above hull
0.1629
eV/atom
Formation energy
-0.0436
eV/atom
Corrected total energy
-105.0944
eV
Raw total energy
-105.0944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.5447
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_631_spg12

Decomposition

UH3 U2Os UOs3

Computed at

2024-03-06 07:04:03.874299

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: agm007517606).

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 agm007517606
data_agm007517606
_cell_length_a     4.85572
_cell_length_b     5.48736
_cell_length_c     7.41363
_cell_angle_alpha  81.36994
_cell_angle_beta   70.93352
_cell_angle_gamma  63.73089
_cell_volume       167.41526
_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 0.64931 0.10849 0.55760 1.00000
  U2 U 0.66900 0.47722 0.18525 1.00000
  U3 U 0.64438 0.79118 0.87234 1.00000
  U4 U 0.33075 0.88952 0.44619 1.00000
  U5 U 0.30616 0.57810 0.76068 1.00000
  U6 U 0.31586 0.26033 0.07492 1.00000
  H1 H 0.16078 0.68070 0.31488 1.00000
  Os1 Os 0.00115 0.46723 0.47346 1.00000
  Os2 Os 0.94178 0.90178 0.16016 1.00000
  Os3 Os 0.98083 0.18385 0.81612 1.00000
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