Hg9Bi2(AsBr3)4

Alexandria ALEX

Alex-ID: agm005282901 · Space group: P4_3 (#78)

Alexandria Database API

Basic Information

Formula

Hg9Bi2(AsBr3)4

Alex-ID

agm005282901

Elements

Sites

108

Space group

P4_3 (#78)

Crystal system

tetragonal

Volume

3,677.00

Å³

Cell a

11.2158

Cell b

11.2158

Cell c

29.2301

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Hg9Bi2(AsBr3)4

36.00 · 33.3%

8.00 · 7.4%

16.00 · 14.8%

48.00 · 44.4%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.3910

eV/atom

Corrected total energy

-241.1080

Raw total energy

-241.1080

Electronic Structure

Indirect band gap

1.2038

Direct band gap

1.2038

DOS at Fermi level

-0.0469

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B4C9D12_1_spg78

Decomposition

Hg9Bi2(AsBr3)4

Computed at

2023-04-27 21:36:27.956846

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: agm005282901).

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 agm005282901
data_agm005282901
_cell_length_a     11.21583
_cell_length_b     11.21583
_cell_length_c     29.23010
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       3676.99821
_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 0.82898 0.53049 0.99715 1.00000
  Hg2 Hg 0.46951 0.82898 0.74715 1.00000
  Hg3 Hg 0.88341 0.19246 0.95129 1.00000
  Hg4 Hg 0.42291 0.24255 0.88198 1.00000
  Hg5 Hg 0.57783 0.15937 0.69681 1.00000
  Hg6 Hg 0.45471 0.30838 0.56908 1.00000
  Hg7 Hg 0.02793 0.90079 0.89178 1.00000
  Hg8 Hg 0.50443 0.55832 0.94320 1.00000
  Hg9 Hg 0.11659 0.80754 0.45129 1.00000
  Hg10 Hg 0.72822 0.85983 0.95234 1.00000
  Hg11 Hg 0.19246 0.11659 0.20129 1.00000
  Hg12 Hg 0.02630 0.26947 0.07336 1.00000
  Hg13 Hg 0.97207 0.09921 0.39178 1.00000
  Hg14 Hg 0.14017 0.72822 0.70234 1.00000
  Hg15 Hg 0.44168 0.50443 0.69320 1.00000
  Hg16 Hg 0.84063 0.57783 0.44681 1.00000
  Hg17 Hg 0.49557 0.44168 0.44320 1.00000
  Hg18 Hg 0.54529 0.69162 0.06908 1.00000
  Hg19 Hg 0.55832 0.49557 0.19320 1.00000
  Hg20 Hg 0.85983 0.27178 0.20234 1.00000
  Hg21 Hg 0.17102 0.46951 0.49715 1.00000
  Hg22 Hg 0.90079 0.97207 0.14178 1.00000
  Hg23 Hg 0.26947 0.97370 0.32336 1.00000
  Hg24 Hg 0.80754 0.88341 0.70129 1.00000
  Hg25 Hg 0.42217 0.84063 0.19681 1.00000
  Hg26 Hg 0.69162 0.45471 0.31908 1.00000
  Hg27 Hg 0.57709 0.75745 0.38198 1.00000
  Hg28 Hg 0.75745 0.42291 0.63198 1.00000
  Hg29 Hg 0.30838 0.54529 0.81908 1.00000
  Hg30 Hg 0.73053 0.02630 0.82336 1.00000
  Hg31 Hg 0.24255 0.57709 0.13198 1.00000
  Hg32 Hg 0.27178 0.14017 0.45234 1.00000
  Hg33 Hg 0.53049 0.17102 0.24715 1.00000
  Hg34 Hg 0.97370 0.73053 0.57336 1.00000
  Hg35 Hg 0.09921 0.02793 0.64178 1.00000
  Hg36 Hg 0.15937 0.42217 0.94681 1.00000
  Bi1 Bi 0.78308 0.13886 0.51101 1.00000
  Bi2 Bi 0.56309 0.18435 0.06235 1.00000
  Bi3 Bi 0.81565 0.56309 0.81235 1.00000
  Bi4 Bi 0.18435 0.43691 0.31235 1.00000
  Bi5 Bi 0.13886 0.21692 0.76101 1.00000
  Bi6 Bi 0.21692 0.86114 0.01101 1.00000
  Bi7 Bi 0.43691 0.81565 0.56235 1.00000
  Bi8 Bi 0.86114 0.78308 0.26101 1.00000
  As1 As 0.32740 0.65295 0.74270 1.00000
  As2 As 0.34431 0.44947 0.89701 1.00000
  As3 As 0.34705 0.32740 0.49270 1.00000
  As4 As 0.63762 0.98099 0.74550 1.00000
  As5 As 0.01164 0.16666 0.15142 1.00000
  As6 As 0.98099 0.36238 0.99550 1.00000
  As7 As 0.65569 0.55053 0.39701 1.00000
  As8 As 0.01901 0.63762 0.49550 1.00000
  As9 As 0.83334 0.01164 0.90142 1.00000
  As10 As 0.44947 0.65569 0.14701 1.00000
  As11 As 0.65295 0.67260 0.99270 1.00000
  As12 As 0.55053 0.34431 0.64701 1.00000
  As13 As 0.67260 0.34705 0.24270 1.00000
  As14 As 0.36238 0.01901 0.24550 1.00000
  As15 As 0.16666 0.98836 0.40142 1.00000
  As16 As 0.98836 0.83334 0.65142 1.00000
  Br1 Br 0.80677 0.11178 0.60388 1.00000
  Br2 Br 0.22975 0.80034 0.90185 1.00000
  Br3 Br 0.05281 0.46939 0.77053 1.00000
  Br4 Br 0.37577 0.30650 0.34914 1.00000
  Br5 Br 0.61029 0.70502 0.27031 1.00000
  Br6 Br 0.77025 0.19966 0.40185 1.00000
  Br7 Br 0.88822 0.80677 0.35388 1.00000
  Br8 Br 0.19966 0.22975 0.65185 1.00000
  Br9 Br 0.40031 0.70616 0.47207 1.00000
  Br10 Br 0.30650 0.62423 0.59914 1.00000
  Br11 Br 0.69350 0.37577 0.09914 1.00000
  Br12 Br 0.62423 0.69350 0.84914 1.00000
  Br13 Br 0.19323 0.88822 0.10388 1.00000
  Br14 Br 0.53061 0.05281 0.52053 1.00000
  Br15 Br 0.90760 0.15399 0.73460 1.00000
  Br16 Br 0.29384 0.40031 0.22207 1.00000
  Br17 Br 0.15399 0.09240 0.98460 1.00000
  Br18 Br 0.70502 0.38971 0.52031 1.00000
  Br19 Br 0.57665 0.06171 0.14732 1.00000
  Br20 Br 0.05987 0.20808 0.29253 1.00000
  Br21 Br 0.42335 0.93829 0.64732 1.00000
  Br22 Br 0.51849 0.97207 0.37351 1.00000
  Br23 Br 0.29141 0.65725 0.33415 1.00000
  Br24 Br 0.59969 0.29384 0.97207 1.00000
  Br25 Br 0.01878 0.21838 0.50613 1.00000
  Br26 Br 0.98122 0.78162 0.00613 1.00000
  Br27 Br 0.93829 0.57665 0.89732 1.00000
  Br28 Br 0.09240 0.84601 0.23460 1.00000
  Br29 Br 0.78162 0.01878 0.25613 1.00000
  Br30 Br 0.65725 0.70859 0.58415 1.00000
  Br31 Br 0.94719 0.53061 0.27053 1.00000
  Br32 Br 0.34275 0.29141 0.08415 1.00000
  Br33 Br 0.94013 0.79192 0.79253 1.00000
  Br34 Br 0.29498 0.61029 0.02031 1.00000
  Br35 Br 0.21838 0.98122 0.75613 1.00000
  Br36 Br 0.79192 0.05987 0.04253 1.00000
  Br37 Br 0.70859 0.34275 0.83415 1.00000
  Br38 Br 0.38971 0.29498 0.77031 1.00000
  Br39 Br 0.11178 0.19323 0.85388 1.00000
  Br40 Br 0.97207 0.48151 0.62351 1.00000
  Br41 Br 0.46939 0.94719 0.02053 1.00000
  Br42 Br 0.02793 0.51849 0.12351 1.00000
  Br43 Br 0.80034 0.77025 0.15185 1.00000
  Br44 Br 0.48151 0.02793 0.87351 1.00000
  Br45 Br 0.06171 0.42335 0.39732 1.00000
  Br46 Br 0.70616 0.59969 0.72207 1.00000
  Br47 Br 0.20808 0.94013 0.54253 1.00000
  Br48 Br 0.84601 0.90760 0.48460 1.00000

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