Navigation

HEAS Data Platform · Materials Science Database

HPbSe2

Alexandria ALEX

Alex-ID: agm002085151 · Space group: P1 (#1)

Basic Information

Formula
HPbSe2
Alex-ID
agm002085151
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
217.27
ų
Cell a
4.4227
Å
Cell b
6.0949
Å
Cell c
8.4730
Å
α angle
72.06
°
β angle
89.19
°
γ angle
89.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HPbSe2
H
2.00 · 25.0%
Pb
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0597
eV/atom
Formation energy
-0.2562
eV/atom
Corrected total energy
-29.9085
eV
Raw total energy
-29.9085
eV

Electronic Structure

Indirect band gap
1.4298
eV
Direct band gap
1.6058
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_5527_spg1

Decomposition

PbSe Se H2Se

Computed at

2021-11-09 13:26:25.431709

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: agm002085151).

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 agm002085151
data_agm002085151
_cell_length_a     4.42271
_cell_length_b     6.09495
_cell_length_c     8.47305
_cell_angle_alpha  72.05777
_cell_angle_beta   89.18935
_cell_angle_gamma  89.72735
_cell_volume       217.27173
_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 0.51926 0.41148 0.97870 1.00000
  H2 H 0.69757 0.64030 0.25541 1.00000
  Pb1 Pb 0.21003 0.08814 0.37243 1.00000
  Pb2 Pb 0.20433 0.92704 0.89801 1.00000
  Se1 Se 0.70690 0.89329 0.16667 1.00000
  Se2 Se 0.70104 0.27785 0.53219 1.00000
  Se3 Se 0.19049 0.42066 0.01612 1.00000
  Se4 Se 0.71564 0.86414 0.66181 1.00000
Get direct link