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Tm8Pb6S

Alexandria ALEX

Alex-ID: agm072013738 · Space group: R-3 (#148)

Basic Information

Formula
Tm8Pb6S
Alex-ID
agm072013738
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
433.18
ų
Cell a
8.0172
Å
Cell b
8.0172
Å
Cell c
8.0172
Å
α angle
68.99
°
β angle
68.99
°
γ angle
68.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm8Pb6S
Tm
8.00 · 53.3%
Pb
6.00 · 40.0%
S
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1449
eV/atom
Formation energy
-0.6184
eV/atom
Corrected total energy
-71.4254
eV
Raw total energy
-70.7619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0943
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

TmPb Tm5Pb3S

Computed at

2024-10-07 09:38:36.418872

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: agm072013738).

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 agm072013738
data_agm072013738
_cell_length_a     8.01723
_cell_length_b     8.01723
_cell_length_c     8.01723
_cell_angle_alpha  68.99421
_cell_angle_beta   68.99421
_cell_angle_gamma  68.99421
_cell_volume       433.18297
_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
  Tm1 Tm 0.67102 0.67102 0.67102 1.00000
  Tm2 Tm 0.32898 0.32898 0.32898 1.00000
  Tm3 Tm 0.16473 0.66429 0.91607 1.00000
  Tm4 Tm 0.66429 0.91607 0.16473 1.00000
  Tm5 Tm 0.91607 0.16473 0.66429 1.00000
  Tm6 Tm 0.83527 0.33571 0.08393 1.00000
  Tm7 Tm 0.33571 0.08393 0.83527 1.00000
  Tm8 Tm 0.08393 0.83527 0.33571 1.00000
  Pb1 Pb 0.90850 0.52670 0.31901 1.00000
  Pb2 Pb 0.52670 0.31901 0.90850 1.00000
  Pb3 Pb 0.31901 0.90850 0.52670 1.00000
  Pb4 Pb 0.09150 0.47330 0.68099 1.00000
  Pb5 Pb 0.47330 0.68099 0.09150 1.00000
  Pb6 Pb 0.68099 0.09150 0.47330 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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