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BaBe2PbF8

Alexandria ALEX

Alex-ID: agm004875663 · Space group: C2/m (#12)

Basic Information

Formula
BaBe2PbF8
Alex-ID
agm004875663
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
193.51
ų
Cell a
4.9146
Å
Cell b
4.9146
Å
Cell c
8.6647
Å
α angle
88.55
°
β angle
88.55
°
γ angle
67.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaBe2PbF8
Ba
1.00 · 8.3%
Be
2.00 · 16.7%
Pb
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0328
eV/atom
Formation energy
-3.5170
eV/atom
Corrected total energy
-66.6521
eV
Raw total energy
-66.6521
eV

Electronic Structure

Indirect band gap
5.6129
eV
Direct band gap
5.6198
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_13_spg5

Decomposition

BePbF4 BaBeF4

Computed at

2022-08-10 08:43:31.245124

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: agm004875663).

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 agm004875663
data_agm004875663
_cell_length_a     4.91465
_cell_length_b     4.91465
_cell_length_c     8.66469
_cell_angle_alpha  88.55019
_cell_angle_beta   88.55019
_cell_angle_gamma  67.67703
_cell_volume       193.51064
_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
  Ba1 Ba 0.00000 0.00000 0.50000 1.00000
  Be1 Be 0.60401 0.60401 0.24226 1.00000
  Be2 Be 0.39599 0.39599 0.75774 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  F1 F 0.74124 0.26754 0.75949 1.00000
  F2 F 0.70947 0.70947 0.09013 1.00000
  F3 F 0.69022 0.69022 0.40226 1.00000
  F4 F 0.30978 0.30978 0.59774 1.00000
  F5 F 0.29053 0.29053 0.90987 1.00000
  F6 F 0.26754 0.74124 0.75949 1.00000
  F7 F 0.73246 0.25876 0.24051 1.00000
  F8 F 0.25876 0.73246 0.24051 1.00000
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