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Cr4PbSe8

Alexandria ALEX

Alex-ID: agm061859082 · Space group: C2/m (#12)

Basic Information

Formula
Cr4PbSe8
Alex-ID
agm061859082
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
324.87
ų
Cell a
7.1737
Å
Cell b
7.1737
Å
Cell c
9.4141
Å
α angle
56.73
°
β angle
56.73
°
γ angle
60.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr4PbSe8
Cr
4.00 · 30.8%
Pb
1.00 · 7.7%
Se
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-0.5099
eV/atom
Corrected total energy
-76.7550
eV
Raw total energy
-76.7550
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
4.9698
Total magnetisation
10.0913
μB

Additional Information

Prototype ID

AB4C8_16_spg12

Decomposition

Cr5Se8 PbSe CrSe2

Computed at

2024-11-14 14:17:25.747985

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: agm061859082).

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 agm061859082
data_agm061859082
_cell_length_a     7.17369
_cell_length_b     7.17369
_cell_length_c     9.41410
_cell_angle_alpha  56.73386
_cell_angle_beta   56.73386
_cell_angle_gamma  60.09140
_cell_volume       324.86933
_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
  Cr1 Cr 0.77241 0.22759 0.00000 1.00000
  Cr2 Cr 0.22759 0.77241 0.00000 1.00000
  Cr3 Cr 0.23833 0.23833 0.00969 1.00000
  Cr4 Cr 0.76167 0.76167 0.99031 1.00000
  Pb1 Pb 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.98732 0.48954 0.19712 1.00000
  Se2 Se 0.48954 0.98732 0.19712 1.00000
  Se3 Se 0.49944 0.49944 0.17520 1.00000
  Se4 Se 0.97918 0.97918 0.21389 1.00000
  Se5 Se 0.02082 0.02082 0.78611 1.00000
  Se6 Se 0.50056 0.50056 0.82480 1.00000
  Se7 Se 0.51046 0.01268 0.80288 1.00000
  Se8 Se 0.01268 0.51046 0.80288 1.00000
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