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Ca4Hg2Pb3

Alexandria ALEX

Alex-ID: agm005668240 · Space group: P-3m1 (#164)

Basic Information

Formula
Ca4Hg2Pb3
Alex-ID
agm005668240
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
267.38
ų
Cell a
5.4551
Å
Cell b
5.4552
Å
Cell c
10.3749
Å
α angle
90.01
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Hg2Pb3
Ca
4.00 · 44.4%
Hg
2.00 · 22.2%
Pb
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0669
eV/atom
Formation energy
-0.4617
eV/atom
Corrected total energy
-24.0104
eV
Raw total energy
-24.0104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
1.9718
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_138_spg12

Decomposition

Ca2HgPb CaPb3 CaHg3

Computed at

2023-06-30 19:24:11.092671

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: agm005668240).

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 agm005668240
data_agm005668240
_cell_length_a     5.45513
_cell_length_b     5.45520
_cell_length_c     10.37494
_cell_angle_alpha  90.00837
_cell_angle_beta   90.00093
_cell_angle_gamma  59.99961
_cell_volume       267.38106
_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 0.66666 0.66667 0.89713 1.00000
  Ca2 Ca 0.99999 0.00006 0.32182 1.00000
  Ca3 Ca 0.00001 0.99994 0.67818 1.00000
  Ca4 Ca 0.33334 0.33333 0.10287 1.00000
  Hg1 Hg 0.33330 0.33337 0.78249 1.00000
  Hg2 Hg 0.66670 0.66663 0.21751 1.00000
  Pb1 Pb 0.33332 0.33337 0.45560 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
  Pb3 Pb 0.66668 0.66663 0.54440 1.00000
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