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Pm6Te2PbSe3

Alexandria ALEX

Alex-ID: agm004604243 · Space group: C2/m (#12)

Basic Information

Formula
Pm6Te2PbSe3
Alex-ID
agm004604243
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
349.37
ų
Cell a
4.3226
Å
Cell b
8.7536
Å
Cell c
9.7493
Å
α angle
103.43
°
β angle
102.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Te2PbSe3
Pm
6.00 · 50.0%
Te
2.00 · 16.7%
Pb
1.00 · 8.3%
Se
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0170
eV/atom
Formation energy
-1.4909
eV/atom
Corrected total energy
-66.8585
eV
Raw total energy
-66.8585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
4.7334
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Pm4TeSe3 Pm2TePb

Computed at

2022-06-29 06:53:00.656325

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: agm004604243).

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 agm004604243
data_agm004604243
_cell_length_a     4.32259
_cell_length_b     8.75361
_cell_length_c     9.74926
_cell_angle_alpha  103.42862
_cell_angle_beta   102.80820
_cell_angle_gamma  90.00000
_cell_volume       349.36585
_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 0.33046 0.93383 0.66092 1.00000
  Pm2 Pm 0.65889 0.59986 0.31779 1.00000
  Pm3 Pm 0.66954 0.06617 0.33908 1.00000
  Pm4 Pm 0.99537 0.25776 0.99074 1.00000
  Pm5 Pm 0.00463 0.74224 0.00926 1.00000
  Pm6 Pm 0.34111 0.40014 0.68221 1.00000
  Te1 Te 0.83144 0.66331 0.66288 1.00000
  Te2 Te 0.16856 0.33669 0.33712 1.00000
  Pb1 Pb 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.83249 0.16693 0.66498 1.00000
  Se3 Se 0.16751 0.83307 0.33502 1.00000
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