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BaHgCl2O

Alexandria ALEX

Alex-ID: agm005014661 · Space group: Cmcm (#63)

Basic Information

Formula
BaHgCl2O
Alex-ID
agm005014661
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
244.80
ų
Cell a
4.3597
Å
Cell b
6.7235
Å
Cell c
8.8284
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaHgCl2O
Ba
2.00 · 20.0%
Hg
2.00 · 20.0%
Cl
4.00 · 40.0%
O
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2105
eV/atom
Formation energy
-1.8221
eV/atom
Corrected total energy
-37.7198
eV
Raw total energy
-36.3152
eV

Electronic Structure

Indirect band gap
0.9696
eV
Direct band gap
1.0343
eV
DOS at Fermi level
-0.0644
Total magnetisation
0.1262
μB

Additional Information

Prototype ID

ABCD2_1597_spg63

Decomposition

BaHg2(ClO)2 BaCl2

Computed at

2022-07-04 22:43:57.308017

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: agm005014661).

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 agm005014661
data_agm005014661
_cell_length_a     4.35970
_cell_length_b     6.72352
_cell_length_c     8.82835
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.91788
_cell_volume       244.80281
_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
  Ba1 Ba 0.30269 0.60538 0.75000 1.00000
  Ba2 Ba 0.69731 0.39462 0.25000 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.64372 0.28744 0.57560 1.00000
  Cl2 Cl 0.35628 0.71256 0.42440 1.00000
  Cl3 Cl 0.35628 0.71256 0.07560 1.00000
  Cl4 Cl 0.64372 0.28744 0.92440 1.00000
  O1 O 0.93137 0.86274 0.75000 1.00000
  O2 O 0.06863 0.13726 0.25000 1.00000
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