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Mg(PbSe)2

Alexandria ALEX

Alex-ID: agm002995665 · Space group: P4/mbm (#127)

Basic Information

Formula
Mg(PbSe)2
Alex-ID
agm002995665
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
270.10
ų
Cell a
7.3204
Å
Cell b
7.3204
Å
Cell c
5.0404
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(PbSe)2
Pb
4.00 · 40.0%
Mg
2.00 · 20.0%
Se
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3201
eV/atom
Formation energy
-0.4091
eV/atom
Corrected total energy
-36.0763
eV
Raw total energy
-36.0763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5030
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

PbSe Pb MgSe

Computed at

2017-07-12 22:41:36

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: agm002995665).

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 agm002995665
data_agm002995665
_cell_length_a     7.32035
_cell_length_b     7.32035
_cell_length_c     5.04036
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       270.10066
_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
  Pb1 Pb 0.16548 0.66548 0.50000 1.00000
  Pb2 Pb 0.66548 0.83452 0.50000 1.00000
  Pb3 Pb 0.83452 0.33452 0.50000 1.00000
  Pb4 Pb 0.33452 0.16548 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.32143 0.82143 0.00000 1.00000
  Se2 Se 0.82143 0.67857 0.00000 1.00000
  Se3 Se 0.67857 0.17857 0.00000 1.00000
  Se4 Se 0.17857 0.32143 0.00000 1.00000
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