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Tm8PPb6

Alexandria ALEX

Alex-ID: agm072142579 · Space group: R-3 (#148)

Basic Information

Formula
Tm8PPb6
Alex-ID
agm072142579
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
421.17
ų
Cell a
7.8178
Å
Cell b
7.8178
Å
Cell c
7.8178
Å
α angle
72.21
°
β angle
72.21
°
γ angle
72.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm8PPb6
Tm
8.00 · 53.3%
P
1.00 · 6.7%
Pb
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1156
eV/atom
Formation energy
-0.5313
eV/atom
Corrected total energy
-71.4017
eV
Raw total energy
-71.4016
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5497
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_217_spg148

Decomposition

Tm5PPb3 TmPb

Computed at

2024-10-07 04:14:12.722265

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: agm072142579).

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 agm072142579
data_agm072142579
_cell_length_a     7.81784
_cell_length_b     7.81784
_cell_length_c     7.81784
_cell_angle_alpha  72.20760
_cell_angle_beta   72.20760
_cell_angle_gamma  72.20760
_cell_volume       421.16866
_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 0.71773 0.71773 0.71773 1.00000
  Tm2 Tm 0.28227 0.28227 0.28227 1.00000
  Tm3 Tm 0.14132 0.66974 0.91251 1.00000
  Tm4 Tm 0.66974 0.91251 0.14132 1.00000
  Tm5 Tm 0.91251 0.14132 0.66974 1.00000
  Tm6 Tm 0.85868 0.33026 0.08749 1.00000
  Tm7 Tm 0.33026 0.08749 0.85868 1.00000
  Tm8 Tm 0.08749 0.85868 0.33026 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.87208 0.54042 0.35978 1.00000
  Pb2 Pb 0.54042 0.35978 0.87208 1.00000
  Pb3 Pb 0.35978 0.87208 0.54042 1.00000
  Pb4 Pb 0.12792 0.45958 0.64022 1.00000
  Pb5 Pb 0.45958 0.64022 0.12792 1.00000
  Pb6 Pb 0.64022 0.12792 0.45958 1.00000
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