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Tm8PbSe6

Alexandria ALEX

Alex-ID: agm006019676 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
Tm8PbSe6
Alex-ID
agm006019676
Elements
3
Sites
15
Space group
P-3 (#147)
Crystal system
trigonal
Volume
376.82
ų
Cell a
3.9611
Å
Cell b
10.4809
Å
Cell c
10.4809
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm8PbSe6
Tm
8.00 · 53.3%
Pb
1.00 · 6.7%
Se
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1822
eV/atom
Formation energy
-1.2436
eV/atom
Corrected total energy
-79.0777
eV
Raw total energy
-79.0777
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4578
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C8_9_spg147

Decomposition

Tm10Pb6Se Tm TmSe

Computed at

2023-08-31 12:56:30.230026

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: agm006019676).

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 agm006019676
data_agm006019676
_cell_length_a     3.96107
_cell_length_b     10.48086
_cell_length_c     10.48086
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       376.82313
_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 0.74898 0.96277 0.28717 1.00000
  Tm2 Tm 0.74898 0.71283 0.67560 1.00000
  Tm3 Tm 0.74898 0.32440 0.03723 1.00000
  Tm4 Tm 0.25102 0.03723 0.71283 1.00000
  Tm5 Tm 0.25102 0.28717 0.32440 1.00000
  Tm6 Tm 0.25102 0.67560 0.96277 1.00000
  Tm7 Tm 0.74865 0.33333 0.66667 1.00000
  Tm8 Tm 0.25135 0.66667 0.33333 1.00000
  Pb1 Pb 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.74890 0.64782 0.13189 1.00000
  Se2 Se 0.74890 0.86811 0.51593 1.00000
  Se3 Se 0.74890 0.48407 0.35218 1.00000
  Se4 Se 0.25110 0.35218 0.86811 1.00000
  Se5 Se 0.25110 0.13189 0.48407 1.00000
  Se6 Se 0.25110 0.51593 0.64782 1.00000
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