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CaHgBr2

Alexandria ALEX

Alex-ID: agm002811157 · Space group: I-42d (#122)

Basic Information

Formula
CaHgBr2
Alex-ID
agm002811157
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
328.19
ų
Cell a
8.9123
Å
Cell b
8.9123
Å
Cell c
7.5357
Å
α angle
53.75
°
β angle
53.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaHgBr2
Ca
2.00 · 25.0%
Hg
2.00 · 25.0%
Br
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1887
eV/atom
Formation energy
-1.3440
eV/atom
Corrected total energy
-22.1694
eV
Raw total energy
-22.1694
eV

Electronic Structure

Indirect band gap
3.3255
eV
Direct band gap
3.4886
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1068_spg122

Decomposition

Hg CaBr2

Computed at

2016-02-22 13:31:29

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: agm002811157).

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 agm002811157
data_agm002811157
_cell_length_a     8.91234
_cell_length_b     8.91234
_cell_length_c     7.53571
_cell_angle_alpha  53.74781
_cell_angle_beta   53.74781
_cell_angle_gamma  90.00000
_cell_volume       328.19084
_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 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.75000 0.25000 0.50000 1.00000
  Br1 Br 0.52661 0.12500 0.25000 1.00000
  Br2 Br 0.22339 0.62500 0.25000 1.00000
  Br3 Br 0.37500 0.47339 0.75000 1.00000
  Br4 Br 0.87500 0.77661 0.75000 1.00000
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