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CsLaZnF6

Alexandria ALEX

Alex-ID: agm005071941 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
CsLaZnF6
Alex-ID
agm005071941
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
328.80
ų
Cell a
8.1473
Å
Cell b
7.6846
Å
Cell c
7.6771
Å
α angle
120.03
°
β angle
122.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsLaZnF6
Cs
2.00 · 11.1%
La
2.00 · 11.1%
Zn
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0355
eV/atom
Formation energy
-3.5253
eV/atom
Corrected total energy
-94.6259
eV
Raw total energy
-94.6259
eV

Electronic Structure

Indirect band gap
4.9443
eV
Direct band gap
4.9443
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_294_spg74

Decomposition

Cs2Zn3F8 CsLa3F10

Computed at

2022-08-07 12:03:25.816107

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: agm005071941).

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 agm005071941
data_agm005071941
_cell_length_a     8.14732
_cell_length_b     7.68459
_cell_length_c     7.67712
_cell_angle_alpha  120.03220
_cell_angle_beta   122.04758
_cell_angle_gamma  90.00000
_cell_volume       328.80194
_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 0.83795 0.58795 0.67591 1.00000
  Cs2 Cs 0.16205 0.41205 0.32409 1.00000
  La1 La 0.50000 0.00000 0.50000 1.00000
  La2 La 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.50000 0.00000 0.00000 1.00000
  F1 F 0.58011 0.83011 0.16021 1.00000
  F2 F 0.86490 0.11490 0.72980 1.00000
  F3 F 0.81756 0.14790 0.26863 1.00000
  F4 F 0.45107 0.62073 0.26863 1.00000
  F5 F 0.45107 0.14790 0.26863 1.00000
  F6 F 0.81756 0.62073 0.26863 1.00000
  F7 F 0.41989 0.16989 0.83979 1.00000
  F8 F 0.13510 0.88510 0.27020 1.00000
  F9 F 0.18244 0.85210 0.73137 1.00000
  F10 F 0.54893 0.37927 0.73137 1.00000
  F11 F 0.54893 0.85210 0.73137 1.00000
  F12 F 0.18244 0.37927 0.73137 1.00000
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