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Th8Pb6Se

Alexandria ALEX

Alex-ID: agm072928844 · Space group: R-3 (#148)

Basic Information

Formula
Th8Pb6Se
Alex-ID
agm072928844
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
481.02
ų
Cell a
8.1787
Å
Cell b
8.1787
Å
Cell c
8.1787
Å
α angle
72.03
°
β angle
72.03
°
γ angle
72.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th8Pb6Se
Th
8.00 · 53.3%
Pb
6.00 · 40.0%
Se
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1734
eV/atom
Formation energy
-0.3623
eV/atom
Corrected total energy
-90.5548
eV
Raw total energy
-90.5548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0277
eV
DOS at Fermi level
12.5438
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

ThPb2 Th5Pb3Se Th5Pb4

Computed at

2024-10-07 07:30:22.502768

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: agm072928844).

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 agm072928844
data_agm072928844
_cell_length_a     8.17869
_cell_length_b     8.17869
_cell_length_c     8.17869
_cell_angle_alpha  72.02586
_cell_angle_beta   72.02586
_cell_angle_gamma  72.02586
_cell_volume       481.02367
_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
  Th1 Th 0.72570 0.72570 0.72570 1.00000
  Th2 Th 0.27430 0.27430 0.27430 1.00000
  Th3 Th 0.14067 0.65589 0.90998 1.00000
  Th4 Th 0.65589 0.90998 0.14067 1.00000
  Th5 Th 0.90998 0.14067 0.65589 1.00000
  Th6 Th 0.85933 0.34411 0.09002 1.00000
  Th7 Th 0.34411 0.09002 0.85933 1.00000
  Th8 Th 0.09002 0.85933 0.34411 1.00000
  Pb1 Pb 0.87309 0.55148 0.36345 1.00000
  Pb2 Pb 0.55148 0.36345 0.87309 1.00000
  Pb3 Pb 0.36345 0.87309 0.55148 1.00000
  Pb4 Pb 0.12691 0.44852 0.63655 1.00000
  Pb5 Pb 0.44852 0.63655 0.12691 1.00000
  Pb6 Pb 0.63655 0.12691 0.44852 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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