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AsPb2F

Alexandria ALEX

Alex-ID: agm002827166 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
AsPb2F
Alex-ID
agm002827166
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
246.07
ų
Cell a
5.9883
Å
Cell b
5.9883
Å
Cell c
8.0634
Å
α angle
68.20
°
β angle
68.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AsPb2F
Pb
4.00 · 50.0%
As
2.00 · 25.0%
F
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2175
eV/atom
Formation energy
-0.8312
eV/atom
Corrected total energy
-33.6230
eV
Raw total energy
-33.6230
eV

Electronic Structure

Indirect band gap
0.1186
eV
Direct band gap
0.1186
eV
DOS at Fermi level
0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

PbF2 As2Pb3

Computed at

2016-12-28 13:28:01

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: agm002827166).

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 agm002827166
data_agm002827166
_cell_length_a     5.98832
_cell_length_b     5.98832
_cell_length_c     8.06341
_cell_angle_alpha  68.20254
_cell_angle_beta   68.20254
_cell_angle_gamma  90.00000
_cell_volume       246.07480
_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 0.57477 0.12500 0.25000 1.00000
  Pb2 Pb 0.17523 0.62500 0.25000 1.00000
  Pb3 Pb 0.37500 0.42523 0.75000 1.00000
  Pb4 Pb 0.87500 0.82477 0.75000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.75000 0.25000 0.50000 1.00000
  F1 F 0.50000 0.50000 0.00000 1.00000
  F2 F 0.25000 0.75000 0.50000 1.00000
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