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Ca2PbSe

Alexandria ALEX

Alex-ID: agm002810711 · Space group: I-42d (#122)

Basic Information

Formula
Ca2PbSe
Alex-ID
agm002810711
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
250.63
ų
Cell a
8.2071
Å
Cell b
8.2071
Å
Cell c
6.8937
Å
α angle
53.47
°
β angle
53.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2PbSe
Pb
2.00 · 25.0%
Ca
4.00 · 50.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4097
eV/atom
Formation energy
-0.8657
eV/atom
Corrected total energy
-29.3313
eV
Raw total energy
-29.3313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9753
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

CaPb CaSe

Computed at

2016-11-01 23:36:24

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: agm002810711).

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 agm002810711
data_agm002810711
_cell_length_a     8.20706
_cell_length_b     8.20706
_cell_length_c     6.89373
_cell_angle_alpha  53.46915
_cell_angle_beta   53.46915
_cell_angle_gamma  90.00000
_cell_volume       250.62909
_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
  Pb2 Pb 0.75000 0.25000 0.50000 1.00000
  Ca1 Ca 0.58653 0.12500 0.25000 1.00000
  Ca2 Ca 0.16347 0.62500 0.25000 1.00000
  Ca3 Ca 0.37500 0.41347 0.75000 1.00000
  Ca4 Ca 0.87500 0.83653 0.75000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.25000 0.75000 0.50000 1.00000
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