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USb(HOs)2

Alexandria ALEX

Alex-ID: agm006900933 · Space group: Cmcm (#63)

Basic Information

Formula
USb(HOs)2
Alex-ID
agm006900933
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
170.42
ų
Cell a
5.6347
Å
Cell b
5.6347
Å
Cell c
5.9198
Å
α angle
90.00
°
β angle
90.00
°
γ angle
114.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
USb(HOs)2
U
2.00 · 16.7%
Sb
2.00 · 16.7%
H
4.00 · 33.3%
Os
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2812
eV/atom
Formation energy
0.0576
eV/atom
Corrected total energy
-88.0081
eV
Raw total energy
-88.0081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
9.9517
Total magnetisation
2.9091
μB

Additional Information

Prototype ID

ABC2D2_208_spg11

Decomposition

USbH2 Os

Computed at

2024-03-05 09:23:39.441643

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: agm006900933).

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 agm006900933
data_agm006900933
_cell_length_a     5.63469
_cell_length_b     5.63469
_cell_length_c     5.91980
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  114.94547
_cell_volume       170.41777
_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 0.76699 0.23301 0.25000 1.00000
  U2 U 0.23301 0.76699 0.75000 1.00000
  Sb1 Sb 0.85012 0.14988 0.75000 1.00000
  Sb2 Sb 0.14988 0.85012 0.25000 1.00000
  H1 H 0.77858 0.56977 0.75000 1.00000
  H2 H 0.43023 0.22142 0.75000 1.00000
  H3 H 0.22142 0.43023 0.25000 1.00000
  H4 H 0.56977 0.77858 0.25000 1.00000
  Os1 Os 0.70894 0.70894 0.00000 1.00000
  Os2 Os 0.70894 0.70894 0.50000 1.00000
  Os3 Os 0.29106 0.29106 0.50000 1.00000
  Os4 Os 0.29106 0.29106 0.00000 1.00000
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