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Ca3Hg3Bi4

Alexandria ALEX

Alex-ID: agm005683579 · Space group: I-43d (#220)

Alexandria Database API

Basic Information

Formula
Ca3Hg3Bi4
Alex-ID
agm005683579
Elements
3
Sites
20
Space group
I-43d (#220)
Crystal system
cubic
Volume
602.52
ų
Cell a
9.2158
Å
Cell b
9.2158
Å
Cell c
9.2158
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Hg3Bi4
Ca
6.00 · 30.0%
Hg
6.00 · 30.0%
Bi
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0488
eV/atom
Formation energy
-0.4235
eV/atom
Corrected total energy
-53.6948
eV
Raw total energy
-53.6948
eV

Electronic Structure

Indirect band gap
0.1096
eV
Direct band gap
0.2335
eV
DOS at Fermi level
2.6956
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_1_spg220

Decomposition

Ca11Bi10 Hg CaBi2

Computed at

2023-06-29 08:03:21.142205

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: agm005683579).

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 agm005683579
data_agm005683579
_cell_length_a     9.21577
_cell_length_b     9.21577
_cell_length_c     9.21577
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       602.52258
_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 0.62500 0.75000 0.87500 1.00000
  Ca2 Ca 0.87500 0.25000 0.62500 1.00000
  Ca3 Ca 0.12500 0.37500 0.25000 1.00000
  Ca4 Ca 0.37500 0.12500 0.75000 1.00000
  Ca5 Ca 0.25000 0.87500 0.12500 1.00000
  Ca6 Ca 0.75000 0.62500 0.37500 1.00000
  Hg1 Hg 0.12500 0.75000 0.37500 1.00000
  Hg2 Hg 0.37500 0.25000 0.12500 1.00000
  Hg3 Hg 0.62500 0.87500 0.25000 1.00000
  Hg4 Hg 0.87500 0.62500 0.75000 1.00000
  Hg5 Hg 0.25000 0.37500 0.62500 1.00000
  Hg6 Hg 0.75000 0.12500 0.87500 1.00000
  Bi1 Bi 1.00000 1.00000 0.31890 1.00000
  Bi2 Bi 0.50000 0.31890 0.50000 1.00000
  Bi3 Bi 0.68110 0.18110 0.18110 1.00000
  Bi4 Bi 1.00000 1.00000 0.81890 1.00000
  Bi5 Bi 0.81890 0.50000 1.00000 1.00000
  Bi6 Bi 0.50000 0.81890 0.50000 1.00000
  Bi7 Bi 0.31890 0.50000 1.00000 1.00000
  Bi8 Bi 0.18110 0.68110 0.68110 1.00000
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