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SbHCl3

Alexandria ALEX

Alex-ID: agm005752354 · Space group: P2_1/m (#11)

Basic Information

Formula
SbHCl3
Alex-ID
agm005752354
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
719.57
ų
Cell a
6.2513
Å
Cell b
7.5350
Å
Cell c
20.6427
Å
α angle
126.99
°
β angle
72.73
°
γ angle
89.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SbHCl3
Sb
4.00 · 20.0%
H
4.00 · 20.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0823
eV/atom
Formation energy
-0.9954
eV/atom
Corrected total energy
-64.4030
eV
Raw total energy
-64.4030
eV

Electronic Structure

Indirect band gap
1.5324
eV
Direct band gap
1.5332
eV
DOS at Fermi level
-0.0004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_8059_spg11

Decomposition

H3Cl SbH3 SbCl3

Computed at

2023-07-07 17:41:05.880487

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: agm005752354).

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 agm005752354
data_agm005752354
_cell_length_a     6.25134
_cell_length_b     7.53496
_cell_length_c     20.64273
_cell_angle_alpha  126.99043
_cell_angle_beta   72.73454
_cell_angle_gamma  89.64594
_cell_volume       719.56566
_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 0.24856 0.50588 0.50132 1.00000
  Sb2 Sb 0.25140 0.99730 0.99830 1.00000
  Sb3 Sb 0.74860 0.00270 0.00170 1.00000
  Sb4 Sb 0.75144 0.49412 0.49868 1.00000
  H1 H 0.56427 0.17718 0.68758 1.00000
  H2 H 0.03713 0.63597 0.21201 1.00000
  H3 H 0.96287 0.36403 0.78799 1.00000
  H4 H 0.43573 0.82282 0.31242 1.00000
  Cl1 Cl 0.59755 0.79786 0.65378 1.00000
  Cl2 Cl 0.79432 0.72000 0.45314 1.00000
  Cl3 Cl 0.09618 0.23229 0.15479 1.00000
  Cl4 Cl 0.44675 0.63292 0.30045 1.00000
  Cl5 Cl 0.71361 0.36422 0.03424 1.00000
  Cl6 Cl 0.02470 0.82293 0.22185 1.00000
  Cl7 Cl 0.97530 0.17707 0.77815 1.00000
  Cl8 Cl 0.28639 0.63578 0.96576 1.00000
  Cl9 Cl 0.55325 0.36708 0.69955 1.00000
  Cl10 Cl 0.90382 0.76771 0.84521 1.00000
  Cl11 Cl 0.20568 0.28000 0.54686 1.00000
  Cl12 Cl 0.40245 0.20214 0.34622 1.00000
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