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Ca2HgBr6

Alexandria ALEX

Alex-ID: agm005649018 · Space group: C2/m (#12)

Basic Information

Formula
Ca2HgBr6
Alex-ID
agm005649018
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
323.57
ų
Cell a
4.2339
Å
Cell b
7.8063
Å
Cell c
10.7585
Å
α angle
108.28
°
β angle
90.00
°
γ angle
105.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2HgBr6
Ca
2.00 · 22.2%
Hg
1.00 · 11.1%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0220
eV/atom
Formation energy
-1.4830
eV/atom
Corrected total energy
-27.7491
eV
Raw total energy
-27.7491
eV

Electronic Structure

Indirect band gap
2.1592
eV
Direct band gap
2.2548
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_990_spg12

Decomposition

HgBr2 CaBr2

Computed at

2023-07-06 12:50:21.179908

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: agm005649018).

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 agm005649018
data_agm005649018
_cell_length_a     4.23389
_cell_length_b     7.80626
_cell_length_c     10.75849
_cell_angle_alpha  108.28117
_cell_angle_beta   89.99974
_cell_angle_gamma  105.73479
_cell_volume       323.56839
_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
  Ca1 Ca 0.66401 0.32803 0.83065 1.00000
  Ca2 Ca 0.33598 0.67199 0.16935 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.30513 0.61028 0.88612 1.00000
  Br2 Br 0.69485 0.38974 0.11388 1.00000
  Br3 Br 0.97693 0.95389 0.22299 1.00000
  Br4 Br 0.63737 0.27475 0.54725 1.00000
  Br5 Br 0.02306 0.04613 0.77702 1.00000
  Br6 Br 0.36262 0.72525 0.45275 1.00000
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