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Ca4Hg3Bi2

Alexandria ALEX

Alex-ID: agm005641186 · Space group: P-3m1 (#164)

Basic Information

Formula
Ca4Hg3Bi2
Alex-ID
agm005641186
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
268.99
ų
Cell a
5.1712
Å
Cell b
5.1716
Å
Cell c
11.6136
Å
α angle
89.98
°
β angle
90.01
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Hg3Bi2
Ca
4.00 · 44.4%
Hg
3.00 · 33.3%
Bi
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0321
eV/atom
Formation energy
-0.6107
eV/atom
Corrected total energy
-22.3494
eV
Raw total energy
-22.3494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0373
eV
DOS at Fermi level
3.9040
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_138_spg12

Decomposition

Ca4Hg3Bi CaHg3 Ca3HgBi2

Computed at

2023-06-26 19:47:45.120742

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: agm005641186).

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 agm005641186
data_agm005641186
_cell_length_a     5.17123
_cell_length_b     5.17160
_cell_length_c     11.61359
_cell_angle_alpha  89.98261
_cell_angle_beta   90.00696
_cell_angle_gamma  60.00452
_cell_volume       268.98944
_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 0.66654 0.66692 0.89275 1.00000
  Ca2 Ca 0.00034 0.99957 0.34614 1.00000
  Ca3 Ca 0.99966 0.00043 0.65386 1.00000
  Ca4 Ca 0.33346 0.33308 0.10725 1.00000
  Hg1 Hg 0.33346 0.33322 0.49057 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  Hg3 Hg 0.66654 0.66678 0.50943 1.00000
  Bi1 Bi 0.33311 0.33375 0.79510 1.00000
  Bi2 Bi 0.66689 0.66625 0.20490 1.00000
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