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Be(PbS2)2

Alexandria ALEX

Alex-ID: agm096133606 · Space group: Pm (#6)

Basic Information

Formula
Be(PbS2)2
Alex-ID
agm096133606
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
171.25
ų
Cell a
3.8928
Å
Cell b
5.3663
Å
Cell c
8.4831
Å
α angle
75.10
°
β angle
90.03
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be(PbS2)2
Be
1.00 · 14.3%
Pb
2.00 · 28.6%
S
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1126
eV/atom
Formation energy
-0.8664
eV/atom
Corrected total energy
-33.7177
eV
Raw total energy
-31.0638
eV

Electronic Structure

Indirect band gap
0.8938
eV
Direct band gap
1.7611
eV
DOS at Fermi level
-0.0099
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_166_spg139

Decomposition

PbS13 PbS BeS

Computed at

2025-04-10 14:30:14

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: agm096133606).

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 agm096133606
data_agm096133606
_cell_length_a     3.89279
_cell_length_b     5.36635
_cell_length_c     8.48313
_cell_angle_alpha  75.09912
_cell_angle_beta   90.02812
_cell_angle_gamma  90.01159
_cell_volume       171.25408
_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
  Be1 Be 0.57003 0.71206 0.84985 1.00000
  Pb1 Pb 0.07207 0.11112 0.12649 1.00000
  Pb2 Pb 0.07157 0.45594 0.51939 1.00000
  S1 S 0.57183 0.78059 0.07889 1.00000
  S2 S 0.57161 0.04004 0.65052 1.00000
  S3 S 0.57166 0.88348 0.44970 1.00000
  S4 S 0.07123 0.51677 0.82517 1.00000
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