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Pm6Sb3PbSe2

Alexandria ALEX

Alex-ID: agm004606830 · Space group: C2/m (#12)

Basic Information

Formula
Pm6Sb3PbSe2
Alex-ID
agm004606830
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
364.69
ų
Cell a
4.4128
Å
Cell b
8.8393
Å
Cell c
9.8491
Å
α angle
102.74
°
β angle
102.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Sb3PbSe2
Pm
6.00 · 50.0%
Sb
3.00 · 25.0%
Pb
1.00 · 8.3%
Se
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0162
eV/atom
Formation energy
-1.2978
eV/atom
Corrected total energy
-67.1343
eV
Raw total energy
-67.1343
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0742
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Pm4SbPbSe2 Pm5Pb3Se Pm4Sb3Se PmPb2

Computed at

2022-06-29 06:07:37.136486

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: agm004606830).

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 agm004606830
data_agm004606830
_cell_length_a     4.41284
_cell_length_b     8.83931
_cell_length_c     9.84905
_cell_angle_alpha  102.74492
_cell_angle_beta   102.94545
_cell_angle_gamma  90.00000
_cell_volume       364.69304
_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 0.33161 0.91100 0.66322 1.00000
  Pm2 Pm 0.66848 0.57987 0.33697 1.00000
  Pm3 Pm 0.66839 0.08900 0.33678 1.00000
  Pm4 Pm 0.00407 0.25433 0.00815 1.00000
  Pm5 Pm 0.99593 0.74567 0.99185 1.00000
  Pm6 Pm 0.33152 0.42013 0.66303 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Sb2 Sb 0.83448 0.16875 0.66897 1.00000
  Sb3 Sb 0.16552 0.83125 0.33103 1.00000
  Pb1 Pb 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.83096 0.66295 0.66191 1.00000
  Se2 Se 0.16904 0.33705 0.33809 1.00000
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