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Ca3(Hg2Pb)2

Alexandria ALEX

Alex-ID: agm003340337 · Space group: C2/m (#12)

Basic Information

Formula
Ca3(Hg2Pb)2
Alex-ID
agm003340337
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
250.46
ų
Cell a
5.0506
Å
Cell b
6.2406
Å
Cell c
9.6854
Å
α angle
113.82
°
β angle
90.00
°
γ angle
113.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3(Hg2Pb)2
Ca
3.00 · 33.3%
Hg
4.00 · 44.4%
Pb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0279
eV/atom
Formation energy
-0.3965
eV/atom
Corrected total energy
-18.4353
eV
Raw total energy
-18.4353
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1186
eV
DOS at Fermi level
2.9783
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_272_spg12

Decomposition

Ca2HgPb CaPb3 CaHg3

Computed at

2022-01-27 00:47:41.966487

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: agm003340337).

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 agm003340337
data_agm003340337
_cell_length_a     5.05055
_cell_length_b     6.24061
_cell_length_c     9.68536
_cell_angle_alpha  113.82042
_cell_angle_beta   90.00000
_cell_angle_gamma  113.86935
_cell_volume       250.45836
_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 0.66415 0.32829 0.67078 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  Ca3 Ca 0.33585 0.67171 0.32922 1.00000
  Hg1 Hg 0.69750 0.39499 0.01719 1.00000
  Hg2 Hg 0.30250 0.60501 0.98281 1.00000
  Hg3 Hg 0.91191 0.82381 0.57159 1.00000
  Hg4 Hg 0.08809 0.17619 0.42841 1.00000
  Pb1 Pb 0.60775 0.21549 0.26850 1.00000
  Pb2 Pb 0.39225 0.78451 0.73150 1.00000
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