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Fe2Pb3Se2

Alexandria ALEX

Alex-ID: agm010045396 · Space group: C2/m (#12)

Basic Information

Formula
Fe2Pb3Se2
Alex-ID
agm010045396
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
174.80
ų
Cell a
6.6647
Å
Cell b
6.6647
Å
Cell c
8.0791
Å
α angle
76.13
°
β angle
76.13
°
γ angle
30.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Pb3Se2
Fe
2.00 · 28.6%
Pb
3.00 · 42.9%
Se
2.00 · 28.6%

Energy & Stability

Energy above hull
0.3534
eV/atom
Formation energy
0.0310
eV/atom
Corrected total energy
-34.8147
eV
Raw total energy
-34.8147
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
4.8817
Total magnetisation
5.1265
μB

Additional Information

Prototype ID

A2B2C3_23_spg12

Decomposition

PbSe Fe Pb

Computed at

2024-07-09 09:31:58.057119

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: agm010045396).

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 agm010045396
data_agm010045396
_cell_length_a     6.66468
_cell_length_b     6.66468
_cell_length_c     8.07914
_cell_angle_alpha  76.13047
_cell_angle_beta   76.13047
_cell_angle_gamma  30.18931
_cell_volume       174.80500
_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 0.19668 0.19668 0.95174 1.00000
  Fe2 Fe 0.80332 0.80332 0.04826 1.00000
  Pb1 Pb 0.32408 0.32408 0.32604 1.00000
  Pb2 Pb 0.00000 0.00000 0.50000 1.00000
  Pb3 Pb 0.67592 0.67592 0.67396 1.00000
  Se1 Se 0.60925 0.60925 0.14388 1.00000
  Se2 Se 0.39075 0.39075 0.85612 1.00000
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