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Sb(HO)2

Alexandria ALEX

Alex-ID: agm005890578 · Space group: Cmcm (#63)

Basic Information

Formula
Sb(HO)2
Alex-ID
agm005890578
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
131.72
ų
Cell a
3.1570
Å
Cell b
4.3906
Å
Cell c
10.6118
Å
α angle
65.20
°
β angle
98.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb(HO)2
Sb
2.00 · 20.0%
H
4.00 · 40.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.5202
eV/atom
Formation energy
-0.8943
eV/atom
Corrected total energy
-49.9794
eV
Raw total energy
-47.1702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
0.9607
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2326_spg63

Decomposition

Sb2O3 H2O Sb

Computed at

2023-07-09 22:44:32.845591

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: agm005890578).

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 agm005890578
data_agm005890578
_cell_length_a     3.15698
_cell_length_b     4.39058
_cell_length_c     10.61175
_cell_angle_alpha  65.19825
_cell_angle_beta   98.55452
_cell_angle_gamma  89.99989
_cell_volume       131.71757
_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
  Sb1 Sb 0.86334 0.52049 0.72668 1.00000
  Sb2 Sb 0.13666 0.47951 0.27332 1.00000
  H1 H 0.79487 0.15899 0.58973 1.00000
  H2 H 0.20513 0.84101 0.41027 1.00000
  H3 H 0.70582 0.33920 0.41163 1.00000
  H4 H 0.29418 0.66080 0.58837 1.00000
  O1 O 0.84707 0.05315 0.69414 1.00000
  O2 O 0.15293 0.94685 0.30586 1.00000
  O3 O 0.57054 0.61341 0.14108 1.00000
  O4 O 0.42946 0.38659 0.85892 1.00000
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