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Ca4Hg2Bi5

Alexandria ALEX

Alex-ID: agm005644423 · Space group: P2/m (#10)

Basic Information

Formula
Ca4Hg2Bi5
Alex-ID
agm005644423
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
357.76
ų
Cell a
4.5740
Å
Cell b
8.2614
Å
Cell c
10.9902
Å
α angle
120.52
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Hg2Bi5
Ca
4.00 · 36.4%
Hg
2.00 · 18.2%
Bi
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0680
eV/atom
Formation energy
-0.5024
eV/atom
Corrected total energy
-33.6608
eV
Raw total energy
-33.6608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9516
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_711_spg10

Decomposition

Ca11Bi10 Hg CaBi2

Computed at

2023-06-21 11:20:05.240550

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: agm005644423).

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 agm005644423
data_agm005644423
_cell_length_a     4.57404
_cell_length_b     8.26144
_cell_length_c     10.99017
_cell_angle_alpha  120.51991
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       357.75972
_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 0.79228 0.57892 1.00000
  Ca2 Ca 0.50000 0.28768 0.08097 1.00000
  Ca3 Ca 0.50000 0.20772 0.42108 1.00000
  Ca4 Ca 0.50000 0.71232 0.91903 1.00000
  Hg1 Hg 0.00000 0.15681 0.64636 1.00000
  Hg2 Hg 0.00000 0.84319 0.35364 1.00000
  Bi1 Bi 0.00000 0.46899 0.34111 1.00000
  Bi2 Bi 0.00000 0.99139 0.15332 1.00000
  Bi3 Bi 0.00000 0.50000 0.00000 1.00000
  Bi4 Bi 0.00000 0.00861 0.84668 1.00000
  Bi5 Bi 0.00000 0.53101 0.65889 1.00000
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