Navigation

HEAS Data Platform · Materials Science Database

U5(HOs)2

Alexandria ALEX

Alex-ID: agm007235572 · Space group: P1 (#1)

Basic Information

Formula
U5(HOs)2
Alex-ID
agm007235572
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
280.27
ų
Cell a
5.0437
Å
Cell b
5.7295
Å
Cell c
10.3729
Å
α angle
105.16
°
β angle
103.90
°
γ angle
89.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U5(HOs)2
U
10.00 · 55.6%
H
4.00 · 22.2%
Os
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2474
eV/atom
Formation energy
0.0157
eV/atom
Corrected total energy
-170.4769
eV
Raw total energy
-170.4769
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0241
eV
DOS at Fermi level
31.8229
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_307_spg46

Decomposition

U UH3 U2Os

Computed at

2024-07-09 20:51:55.111251

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: agm007235572).

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 agm007235572
data_agm007235572
_cell_length_a     5.04368
_cell_length_b     5.72951
_cell_length_c     10.37285
_cell_angle_alpha  105.15983
_cell_angle_beta   103.90318
_cell_angle_gamma  89.84277
_cell_volume       280.26703
_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 0.73699 0.33174 0.96664 1.00000
  U2 U 0.30776 0.39193 0.08766 1.00000
  U3 U 0.72970 0.87571 0.96098 1.00000
  U4 U 0.29038 0.89123 0.08223 1.00000
  U5 U 0.41880 0.11721 0.34603 1.00000
  U6 U 0.64188 0.00935 0.67187 1.00000
  U7 U 0.43942 0.61749 0.35059 1.00000
  U8 U 0.50358 0.47388 0.68118 1.00000
  U9 U 0.08185 0.58197 0.50303 1.00000
  U10 U 0.91512 0.07759 0.50140 1.00000
  H1 H 0.06487 0.07939 0.92108 1.00000
  H2 H 0.38470 0.57390 0.91553 1.00000
  H3 H 0.30733 0.91199 0.49162 1.00000
  H4 H 0.68063 0.41772 0.50270 1.00000
  Os1 Os 0.86384 0.72173 0.22292 1.00000
  Os2 Os 0.03480 0.51665 0.78093 1.00000
  Os3 Os 0.88530 0.22890 0.23988 1.00000
  Os4 Os 0.21304 0.00962 0.77374 1.00000
Get direct link