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Pm(PbSe3)2

Alexandria ALEX

Alex-ID: agm097327475 · Space group: P1 (#1)

Basic Information

Formula
Pm(PbSe3)2
Alex-ID
agm097327475
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
264.21
ų
Cell a
5.8763
Å
Cell b
5.4912
Å
Cell c
8.5753
Å
α angle
83.75
°
β angle
74.05
°
γ angle
90.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(PbSe3)2
Pm
1.00 · 11.1%
Pb
2.00 · 22.2%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1545
eV/atom
Formation energy
-0.6375
eV/atom
Corrected total energy
-38.8485
eV
Raw total energy
-38.8485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4455
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_54_spg12

Decomposition

PmSe2 PbSe Se

Computed at

2025-04-07 06:25:16

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: agm097327475).

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 agm097327475
data_agm097327475
_cell_length_a     5.87628
_cell_length_b     5.49125
_cell_length_c     8.57527
_cell_angle_alpha  83.74982
_cell_angle_beta   74.05226
_cell_angle_gamma  90.75592
_cell_volume       264.20758
_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
  Pm1 Pm 0.52480 0.55909 0.82755 1.00000
  Pb1 Pb 0.92719 1.00000 0.97230 1.00000
  Pb2 Pb 0.09750 0.95884 0.49834 1.00000
  Se1 Se 0.47843 0.24109 0.15289 1.00000
  Se2 Se 0.67350 0.75150 0.45108 1.00000
  Se3 Se 0.61880 0.07470 0.71792 1.00000
  Se4 Se 0.29002 0.81532 0.14371 1.00000
  Se5 Se 0.05531 0.56486 0.77376 1.00000
  Se6 Se 0.83446 0.53460 0.21243 1.00000
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