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TmPbF7

Alexandria ALEX

Alex-ID: agm024241622 · Space group: P2_1 (#4)

Basic Information

Formula
TmPbF7
Alex-ID
agm024241622
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
282.27
ų
Cell a
5.7809
Å
Cell b
6.0309
Å
Cell c
8.3211
Å
α angle
76.65
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmPbF7
Tm
2.00 · 11.1%
Pb
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.2709
eV/atom
Corrected total energy
-95.1231
eV
Raw total energy
-95.1231
eV

Electronic Structure

Indirect band gap
2.5905
eV
Direct band gap
2.5905
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1206
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

TmPbF7

Computed at

2024-09-13 15:10:49.230957

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: agm024241622).

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 agm024241622
data_agm024241622
_cell_length_a     5.78094
_cell_length_b     6.03090
_cell_length_c     8.32109
_cell_angle_alpha  76.64851
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       282.26746
_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 0.75915 0.65090 0.81385 1.00000
  Tm2 Tm 0.25915 0.34910 0.18615 1.00000
  Pb1 Pb 0.76044 0.81553 0.27220 1.00000
  Pb2 Pb 0.26044 0.18447 0.72780 1.00000
  F1 F 0.50693 0.48982 0.99701 1.00000
  F2 F 0.00693 0.51018 0.00299 1.00000
  F3 F 0.46571 0.89021 0.74555 1.00000
  F4 F 0.96571 0.10979 0.25445 1.00000
  F5 F 0.75040 0.77420 0.52706 1.00000
  F6 F 0.25040 0.22580 0.47294 1.00000
  F7 F 0.97975 0.95659 0.73865 1.00000
  F8 F 0.47975 0.04341 0.26135 1.00000
  F9 F 0.56320 0.38464 0.71044 1.00000
  F10 F 0.06320 0.61536 0.28956 1.00000
  F11 F 0.53479 0.53487 0.30158 1.00000
  F12 F 0.03479 0.46513 0.69842 1.00000
  F13 F 0.74151 0.87599 0.01546 1.00000
  F14 F 0.24151 0.12401 0.98454 1.00000
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