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Fe2Pb2Se3

Alexandria ALEX

Alex-ID: agm009676643 · Space group: Immm (#71)

Basic Information

Formula
Fe2Pb2Se3
Alex-ID
agm009676643
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
176.46
ų
Cell a
8.5772
Å
Cell b
8.5772
Å
Cell c
8.5772
Å
α angle
152.84
°
β angle
142.06
°
γ angle
47.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Pb2Se3
Fe
2.00 · 28.6%
Pb
2.00 · 28.6%
Se
3.00 · 42.9%

Energy & Stability

Energy above hull
0.4972
eV/atom
Formation energy
0.0955
eV/atom
Corrected total energy
-34.1454
eV
Raw total energy
-34.1454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
3.4201
Total magnetisation
6.0791
μB

Additional Information

Prototype ID

A2B2C3_21_spg12

Decomposition

PbSe Fe FeSe

Computed at

2024-07-09 08:38:43.807750

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: agm009676643).

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 agm009676643
data_agm009676643
_cell_length_a     8.57716
_cell_length_b     8.57716
_cell_length_c     8.57716
_cell_angle_alpha  152.84407
_cell_angle_beta   142.06015
_cell_angle_gamma  47.27936
_cell_volume       176.45965
_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
  Fe1 Fe 0.42351 0.42351 0.00000 1.00000
  Fe2 Fe 0.57649 0.57649 0.00000 1.00000
  Pb1 Pb 0.86238 0.36238 0.50000 1.00000
  Pb2 Pb 0.13762 0.63762 0.50000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.34222 0.84222 0.50000 1.00000
  Se3 Se 0.65778 0.15778 0.50000 1.00000
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