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Ca5Hg6Pb

Alexandria ALEX

Alex-ID: agm006116639 · Space group: Immm (#71)

Basic Information

Formula
Ca5Hg6Pb
Alex-ID
agm006116639
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
325.61
ų
Cell a
5.2892
Å
Cell b
9.2704
Å
Cell c
9.2704
Å
α angle
119.58
°
β angle
106.58
°
γ angle
106.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5Hg6Pb
Pb
1.00 · 8.3%
Ca
5.00 · 41.7%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0261
eV/atom
Formation energy
-0.4654
eV/atom
Corrected total energy
-21.4692
eV
Raw total energy
-21.4692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0214
eV
DOS at Fermi level
6.1895
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Ca3Hg4 Ca2HgPb CaHg3

Computed at

2023-08-19 17:51:27.977062

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: agm006116639).

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 agm006116639
data_agm006116639
_cell_length_a     5.28924
_cell_length_b     9.27036
_cell_length_c     9.27036
_cell_angle_alpha  119.58474
_cell_angle_beta   106.57568
_cell_angle_gamma  106.57569
_cell_volume       325.60824
_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
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.50000 0.15899 0.84101 1.00000
  Ca2 Ca 0.00000 0.32943 0.67057 1.00000
  Ca3 Ca 0.50000 0.50000 0.50000 1.00000
  Ca4 Ca 1.00000 0.67057 0.32943 1.00000
  Ca5 Ca 0.50000 0.84101 0.15899 1.00000
  Hg1 Hg 0.25855 0.08759 0.42952 1.00000
  Hg2 Hg 0.74145 0.57048 0.91241 1.00000
  Hg3 Hg 0.76524 0.26525 0.26525 1.00000
  Hg4 Hg 0.23476 0.73475 0.73475 1.00000
  Hg5 Hg 0.25855 0.42952 0.08759 1.00000
  Hg6 Hg 0.74145 0.91241 0.57048 1.00000
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