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TbPbF7

Alexandria ALEX

Alex-ID: agm024107190 · Space group: P2_1 (#4)

Basic Information

Formula
TbPbF7
Alex-ID
agm024107190
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
295.21
ų
Cell a
5.8758
Å
Cell b
6.1312
Å
Cell c
8.4131
Å
α angle
76.91
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPbF7
Tb
2.00 · 11.1%
Pb
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
-3.2674
eV/atom
Corrected total energy
-95.3816
eV
Raw total energy
-95.3816
eV

Electronic Structure

Indirect band gap
2.7083
eV
Direct band gap
2.7083
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1295
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

TbPbF7

Computed at

2024-08-26 01:38:33.707686

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: agm024107190).

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 agm024107190
data_agm024107190
_cell_length_a     5.87580
_cell_length_b     6.13124
_cell_length_c     8.41306
_cell_angle_alpha  76.91103
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       295.21424
_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
  Tb1 Tb 0.75787 0.65251 0.81206 1.00000
  Tb2 Tb 0.25787 0.34749 0.18794 1.00000
  Pb1 Pb 0.76001 0.81447 0.27245 1.00000
  Pb2 Pb 0.26001 0.18553 0.72755 1.00000
  F1 F 0.49939 0.49733 0.99450 1.00000
  F2 F 0.99939 0.50267 0.00550 1.00000
  F3 F 0.46934 0.90229 0.74229 1.00000
  F4 F 0.96934 0.09771 0.25771 1.00000
  F5 F 0.75245 0.77236 0.52506 1.00000
  F6 F 0.25245 0.22764 0.47494 1.00000
  F7 F 0.98757 0.95734 0.73878 1.00000
  F8 F 0.48757 0.04266 0.26122 1.00000
  F9 F 0.55504 0.38655 0.70880 1.00000
  F10 F 0.05504 0.61345 0.29120 1.00000
  F11 F 0.53502 0.54124 0.30088 1.00000
  F12 F 0.03502 0.45876 0.69912 1.00000
  F13 F 0.74525 0.87407 0.01822 1.00000
  F14 F 0.24525 0.12593 0.98178 1.00000
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