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H6PbSe2

Alexandria ALEX

Alex-ID: agm097966471 · Space group: P1 (#1)

Basic Information

Formula
H6PbSe2
Alex-ID
agm097966471
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
167.54
ų
Cell a
3.8514
Å
Cell b
4.5614
Å
Cell c
10.5926
Å
α angle
103.00
°
β angle
77.35
°
γ angle
110.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H6PbSe2
H
6.00 · 66.7%
Pb
1.00 · 11.1%
Se
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2784
eV/atom
Formation energy
0.0934
eV/atom
Corrected total energy
-29.2871
eV
Raw total energy
-29.2871
eV

Electronic Structure

Indirect band gap
0.9280
eV
Direct band gap
1.8636
eV
DOS at Fermi level
-0.0056
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_102_spg166

Decomposition

H4PbSe H3Se PbSe

Computed at

2025-04-29 23:24:39

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: agm097966471).

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 agm097966471
data_agm097966471
_cell_length_a     3.85145
_cell_length_b     4.56143
_cell_length_c     10.59262
_cell_angle_alpha  102.99507
_cell_angle_beta   77.34886
_cell_angle_gamma  110.77770
_cell_volume       167.54194
_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 0.48904 0.29169 0.09427 1.00000
  H2 H 0.39827 0.61492 0.44335 1.00000
  H3 H 0.47708 0.14051 0.64539 1.00000
  H4 H 0.58458 0.98635 0.19605 1.00000
  H5 H 0.01087 0.46500 0.82059 1.00000
  H6 H 0.01042 0.52330 0.31316 1.00000
  Pb1 Pb 0.61619 0.57553 0.73658 1.00000
  Se1 Se 0.77287 0.12655 0.07396 1.00000
  Se2 Se 0.14067 0.77616 0.42666 1.00000
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