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CsLaBeF6

Alexandria ALEX

Alex-ID: agm068090366 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CsLaBeF6
Alex-ID
agm068090366
Elements
4
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
304.10
ų
Cell a
6.2096
Å
Cell b
6.8223
Å
Cell c
7.8751
Å
α angle
65.71
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsLaBeF6
Cs
2.00 · 11.1%
La
2.00 · 11.1%
Be
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.9251
eV/atom
Corrected total energy
-106.7188
eV
Raw total energy
-106.7188
eV

Electronic Structure

Indirect band gap
6.4535
eV
Direct band gap
6.4608
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_6_spg11

Decomposition

CsLaBeF6

Computed at

2024-10-26 11:00:08.507963

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: agm068090366).

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 agm068090366
data_agm068090366
_cell_length_a     6.20960
_cell_length_b     6.82235
_cell_length_c     7.87514
_cell_angle_alpha  65.71484
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       304.10048
_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
  Cs1 Cs 0.25000 0.09998 0.77356 1.00000
  Cs2 Cs 0.75000 0.90002 0.22644 1.00000
  La1 La 0.25000 0.40061 0.18006 1.00000
  La2 La 0.75000 0.59939 0.81994 1.00000
  Be1 Be 0.25000 0.76611 0.47051 1.00000
  Be2 Be 0.75000 0.23389 0.52949 1.00000
  F1 F 0.45512 0.73277 0.59496 1.00000
  F2 F 0.54488 0.26723 0.40504 1.00000
  F3 F 0.95512 0.26723 0.40504 1.00000
  F4 F 0.04488 0.73277 0.59496 1.00000
  F5 F 0.25000 0.60482 0.37574 1.00000
  F6 F 0.75000 0.39518 0.62426 1.00000
  F7 F 0.49916 0.68696 0.01415 1.00000
  F8 F 0.50084 0.31304 0.98585 1.00000
  F9 F 0.99916 0.31304 0.98585 1.00000
  F10 F 0.00084 0.68696 0.01415 1.00000
  F11 F 0.25000 0.99979 0.31093 1.00000
  F12 F 0.75000 0.00021 0.68907 1.00000
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