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HPbSe2

Alexandria ALEX

Alex-ID: agm003637592 · Space group: P2/c (#13)

Basic Information

Formula
HPbSe2
Alex-ID
agm003637592
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
411.75
ų
Cell a
6.0275
Å
Cell b
6.3568
Å
Cell c
11.5141
Å
α angle
68.96
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HPbSe2
H
4.00 · 25.0%
Pb
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0566
eV/atom
Formation energy
-0.2593
eV/atom
Corrected total energy
-59.8654
eV
Raw total energy
-59.8654
eV

Electronic Structure

Indirect band gap
1.0882
eV
Direct band gap
1.1831
eV
DOS at Fermi level
-0.0142
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8120_spg13

Decomposition

PbSe Se H2Se

Computed at

2023-03-28 19:46:54.635124

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: agm003637592).

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 agm003637592
data_agm003637592
_cell_length_a     6.02755
_cell_length_b     6.35681
_cell_length_c     11.51412
_cell_angle_alpha  68.95648
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       411.75137
_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
  H1 H 0.98511 0.57535 0.60464 1.00000
  H2 H 0.01489 0.42465 0.39536 1.00000
  H3 H 0.98511 0.92465 0.89536 1.00000
  H4 H 0.01489 0.07535 0.10464 1.00000
  Pb1 Pb 0.25737 0.93966 0.38926 1.00000
  Pb2 Pb 0.74263 0.06034 0.61074 1.00000
  Pb3 Pb 0.25737 0.56034 0.11074 1.00000
  Pb4 Pb 0.74263 0.43966 0.88926 1.00000
  Se1 Se 0.73859 0.90928 0.89609 1.00000
  Se2 Se 0.26141 0.09072 0.10391 1.00000
  Se3 Se 0.73859 0.59072 0.60391 1.00000
  Se4 Se 0.26141 0.40928 0.39609 1.00000
  Se5 Se 0.74040 0.43577 0.16764 1.00000
  Se6 Se 0.25960 0.56423 0.83236 1.00000
  Se7 Se 0.74040 0.06423 0.33236 1.00000
  Se8 Se 0.25960 0.93577 0.66764 1.00000
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