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Hg2SbCl

Alexandria ALEX

Alex-ID: agm005722706 · Space group: P2_1/m (#11)

Basic Information

Formula
Hg2SbCl
Alex-ID
agm005722706
Elements
3
Sites
16
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
569.75
ų
Cell a
7.6463
Å
Cell b
9.7933
Å
Cell c
8.5767
Å
α angle
117.49
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2SbCl
Hg
8.00 · 50.0%
Sb
4.00 · 25.0%
Cl
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0671
eV/atom
Formation energy
-0.3749
eV/atom
Corrected total energy
-30.3912
eV
Raw total energy
-30.3912
eV

Electronic Structure

Indirect band gap
1.3139
eV
Direct band gap
1.3797
eV
DOS at Fermi level
-0.0009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9108_spg11

Decomposition

Hg SbCl3 Sb

Computed at

2023-07-12 01:23:28.434398

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: agm005722706).

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 agm005722706
data_agm005722706
_cell_length_a     7.64634
_cell_length_b     9.79330
_cell_length_c     8.57671
_cell_angle_alpha  117.48730
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       569.74740
_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
  Hg1 Hg 0.50168 0.25030 0.75041 1.00000
  Hg2 Hg 0.74902 0.87520 0.94448 1.00000
  Hg3 Hg 0.00168 0.24970 0.74959 1.00000
  Hg4 Hg 0.49832 0.74970 0.24959 1.00000
  Hg5 Hg 0.25098 0.12480 0.05552 1.00000
  Hg6 Hg 0.24902 0.62480 0.55552 1.00000
  Hg7 Hg 0.75098 0.37520 0.44448 1.00000
  Hg8 Hg 0.99832 0.75030 0.25041 1.00000
  Sb1 Sb 0.25189 0.03265 0.70804 1.00000
  Sb2 Sb 0.75189 0.46735 0.79196 1.00000
  Sb3 Sb 0.74811 0.96735 0.29196 1.00000
  Sb4 Sb 0.24811 0.53265 0.20804 1.00000
  Cl1 Cl 0.75004 0.81354 0.63385 1.00000
  Cl2 Cl 0.74996 0.31354 0.13385 1.00000
  Cl3 Cl 0.24996 0.18646 0.36615 1.00000
  Cl4 Cl 0.25004 0.68646 0.86615 1.00000
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