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Tb2PbF8

Alexandria ALEX

Alex-ID: agm002149231 · Space group: C2/m (#12)

Basic Information

Formula
Tb2PbF8
Alex-ID
agm002149231
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
152.56
ų
Cell a
3.7470
Å
Cell b
5.6967
Å
Cell c
8.0457
Å
α angle
66.68
°
β angle
76.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2PbF8
Pb
1.00 · 9.1%
Tb
2.00 · 18.2%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0295
eV/atom
Formation energy
-3.9778
eV/atom
Corrected total energy
-68.0936
eV
Raw total energy
-68.0936
eV

Electronic Structure

Indirect band gap
5.0438
eV
Direct band gap
5.0732
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_19_spg12

Decomposition

Tb3Pb4F17 TbF3

Computed at

2018-06-12 19:17:08

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: agm002149231).

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 agm002149231
data_agm002149231
_cell_length_a     3.74704
_cell_length_b     5.69675
_cell_length_c     8.04571
_cell_angle_alpha  66.68037
_cell_angle_beta   76.53936
_cell_angle_gamma  90.00193
_cell_volume       152.56205
_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 0.03111 0.03013 0.96965 1.00000
  Tb1 Tb 0.34823 0.35475 0.33463 1.00000
  Tb2 Tb 0.71327 0.70534 0.60474 1.00000
  F1 F 0.92528 0.28771 0.18053 1.00000
  F2 F 0.21619 0.43850 0.59879 1.00000
  F3 F 0.31622 0.93058 0.39827 1.00000
  F4 F 0.48064 0.71875 0.07044 1.00000
  F5 F 0.74482 0.12949 0.54112 1.00000
  F6 F 0.84518 0.62142 0.34067 1.00000
  F7 F 0.13635 0.77235 0.75880 1.00000
  F8 F 0.58137 0.34147 0.86904 1.00000
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