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DyTlPbF6

Alexandria ALEX

Alex-ID: agm005102375 · Space group: P4_2nm (#102)

Alexandria Database API

Basic Information

Formula
DyTlPbF6
Alex-ID
agm005102375
Elements
4
Sites
18
Space group
P4_2nm (#102)
Crystal system
tetragonal
Volume
377.90
ų
Cell a
5.7025
Å
Cell b
5.7025
Å
Cell c
11.6210
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTlPbF6
Dy
2.00 · 11.1%
Tl
2.00 · 11.1%
Pb
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0429
eV/atom
Formation energy
-3.3088
eV/atom
Corrected total energy
-97.9616
eV
Raw total energy
-97.9616
eV

Electronic Structure

Indirect band gap
4.4944
eV
Direct band gap
4.6194
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_13_spg102

Decomposition

Dy2TlF7 TlF PbF2

Computed at

2022-08-07 00:29:29.413369

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: agm005102375).

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 agm005102375
data_agm005102375
_cell_length_a     5.70251
_cell_length_b     5.70251
_cell_length_c     11.62105
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       377.90036
_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
  Dy1 Dy 0.50000 0.50000 0.83301 1.00000
  Dy2 Dy 0.00000 0.00000 0.33301 1.00000
  Tl1 Tl 0.50000 0.50000 0.49951 1.00000
  Tl2 Tl 0.00000 0.00000 0.99951 1.00000
  Pb1 Pb 0.50000 0.50000 0.16986 1.00000
  Pb2 Pb 0.00000 0.00000 0.66986 1.00000
  F1 F 0.16800 0.83200 0.48282 1.00000
  F2 F 0.83200 0.16800 0.48282 1.00000
  F3 F 0.33200 0.33200 0.98282 1.00000
  F4 F 0.66800 0.66800 0.98282 1.00000
  F5 F 0.19842 0.80158 0.20282 1.00000
  F6 F 0.80158 0.19842 0.20282 1.00000
  F7 F 0.30158 0.30158 0.70282 1.00000
  F8 F 0.69842 0.69842 0.70282 1.00000
  F9 F 0.77237 0.22763 0.81317 1.00000
  F10 F 0.22763 0.77237 0.81317 1.00000
  F11 F 0.72763 0.72763 0.31317 1.00000
  F12 F 0.27237 0.27237 0.31317 1.00000
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