Cs(HgBr2)6

Alexandria ALEX

Alex-ID: agm006104641 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula

Cs(HgBr2)6

Alex-ID

agm006104641

Elements

Sites

Space group

R-3 (#148)

Crystal system

trigonal

Volume

777.44

Å³

Cell a

8.4326

Cell b

10.6939

Cell c

10.6939

α angle

66.65

β angle

74.76

γ angle

105.24

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs(HgBr2)6

1.00 · 5.3%

6.00 · 31.6%

12.00 · 63.2%

Energy & Stability

Energy above hull

0.0555

eV/atom

Formation energy

-0.5217

eV/atom

Corrected total energy

-33.0081

Raw total energy

-33.0081

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

2.8467

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB6C12_150_spg148

Decomposition

CsHg2Br5 HgBr HgBr2

Computed at

2023-08-25 13:37:49.113953

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: agm006104641).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006104641
data_agm006104641
_cell_length_a     8.43262
_cell_length_b     10.69386
_cell_length_c     10.69386
_cell_angle_alpha  66.64884
_cell_angle_beta   74.76082
_cell_angle_gamma  105.23919
_cell_volume       777.44488
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.33619 0.54760 0.30099 1.00000
  Hg2 Hg 0.21141 0.84858 0.45240 1.00000
  Hg3 Hg 0.36282 0.69901 0.84858 1.00000
  Hg4 Hg 0.66381 0.45240 0.69901 1.00000
  Hg5 Hg 0.78859 0.15142 0.54760 1.00000
  Hg6 Hg 0.63718 0.30099 0.15142 1.00000
  Br1 Br 0.47805 0.76824 0.36282 1.00000
  Br2 Br 0.70980 0.86893 0.76824 1.00000
  Br3 Br 0.84087 0.36282 0.86893 1.00000
  Br4 Br 0.52195 0.23176 0.63718 1.00000
  Br5 Br 0.29020 0.13107 0.23176 1.00000
  Br6 Br 0.15913 0.63718 0.13107 1.00000
  Br7 Br 0.33991 0.44590 0.83993 1.00000
  Br8 Br 0.82016 0.16007 0.28583 1.00000
  Br9 Br 0.10599 0.28583 0.55410 1.00000
  Br10 Br 0.66009 0.55410 0.16007 1.00000
  Br11 Br 0.17984 0.83993 0.71417 1.00000
  Br12 Br 0.89401 0.71417 0.44590 1.00000

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