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CaLa2F8

Alexandria ALEX

Alex-ID: agm075819971 · Space group: C2/m (#12)

Basic Information

Formula
CaLa2F8
Alex-ID
agm075819971
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
190.23
ų
Cell a
6.6913
Å
Cell b
6.6913
Å
Cell c
5.5298
Å
α angle
70.04
°
β angle
109.96
°
γ angle
71.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaLa2F8
Ca
1.00 · 9.1%
La
2.00 · 18.2%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0425
eV/atom
Formation energy
-4.4008
eV/atom
Corrected total energy
-71.6296
eV
Raw total energy
-71.6296
eV

Electronic Structure

Indirect band gap
6.4152
eV
Direct band gap
6.4546
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_943_spg8

Decomposition

LaF3 CaF2

Computed at

2025-01-09 12:45:47

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: agm075819971).

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 agm075819971
data_agm075819971
_cell_length_a     6.69128
_cell_length_b     6.69128
_cell_length_c     5.52982
_cell_angle_alpha  70.03641
_cell_angle_beta   109.96359
_cell_angle_gamma  71.36921
_cell_volume       190.22777
_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
  Ca1 Ca 0.82705 0.17295 0.85807 1.00000
  La1 La 0.51915 0.86431 0.35733 1.00000
  La2 La 0.13569 0.48085 0.35733 1.00000
  F1 F 0.82629 0.67190 0.85819 1.00000
  F2 F 0.32810 0.17371 0.85819 1.00000
  F3 F 0.53576 0.18577 0.46614 1.00000
  F4 F 0.81423 0.46424 0.46614 1.00000
  F5 F 0.84142 0.88022 0.25015 1.00000
  F6 F 0.11978 0.15858 0.25015 1.00000
  F7 F 0.18364 0.81636 0.05778 1.00000
  F8 F 0.47002 0.52998 0.65532 1.00000
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