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Tm2PbF8

Alexandria ALEX

Alex-ID: agm002149232 · Space group: C2/m (#12)

Basic Information

Formula
Tm2PbF8
Alex-ID
agm002149232
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
146.81
ų
Cell a
3.6626
Å
Cell b
5.6008
Å
Cell c
8.0257
Å
α angle
66.99
°
β angle
76.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2PbF8
Pb
1.00 · 9.1%
Tm
2.00 · 18.2%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0462
eV/atom
Formation energy
-3.9816
eV/atom
Corrected total energy
-67.8128
eV
Raw total energy
-67.8128
eV

Electronic Structure

Indirect band gap
4.8638
eV
Direct band gap
4.8638
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_19_spg12

Decomposition

Tm3Pb4F17 TmF3

Computed at

2018-06-12 20:30:38

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: agm002149232).

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 agm002149232
data_agm002149232
_cell_length_a     3.66259
_cell_length_b     5.60084
_cell_length_c     8.02569
_cell_angle_alpha  66.99179
_cell_angle_beta   76.80709
_cell_angle_gamma  89.99879
_cell_volume       146.80667
_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
  Pb1 Pb 0.03082 0.03011 0.96967 1.00000
  Tm1 Tm 0.34640 0.35300 0.33846 1.00000
  Tm2 Tm 0.71515 0.70715 0.60092 1.00000
  F1 F 0.92321 0.28787 0.18485 1.00000
  F2 F 0.21820 0.44124 0.59486 1.00000
  F3 F 0.31646 0.93292 0.39844 1.00000
  F4 F 0.47643 0.70843 0.07841 1.00000
  F5 F 0.74516 0.12725 0.54097 1.00000
  F6 F 0.84342 0.61885 0.34451 1.00000
  F7 F 0.13830 0.77200 0.75459 1.00000
  F8 F 0.58511 0.35166 0.86099 1.00000
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