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Cs4Na2LaInF12

Alexandria ALEX

Alex-ID: agm011375985 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Cs4Na2LaInF12
Alex-ID
agm011375985
Elements
5
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
417.88
ų
Cell a
11.7045
Å
Cell b
11.7045
Å
Cell c
11.7045
Å
α angle
32.77
°
β angle
32.77
°
γ angle
32.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4Na2LaInF12
Cs
4.00 · 20.0%
Na
2.00 · 10.0%
La
1.00 · 5.0%
In
1.00 · 5.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0128
eV/atom
Formation energy
-3.2968
eV/atom
Corrected total energy
-96.7430
eV
Raw total energy
-96.7430
eV

Electronic Structure

Indirect band gap
5.6333
eV
Direct band gap
5.6686
eV
DOS at Fermi level
0.0000
Total magnetisation
0.4825
μB

Additional Information

Prototype ID

ABC2D4E12_18_spg166

Decomposition

Cs2LaF5 Cs2NaInF6 NaF

Computed at

2024-12-05 04:36:02

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: agm011375985).

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 agm011375985
data_agm011375985
_cell_length_a     11.70450
_cell_length_b     11.70450
_cell_length_c     11.70450
_cell_angle_alpha  32.76925
_cell_angle_beta   32.76925
_cell_angle_gamma  32.76925
_cell_volume       417.88083
_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 0.72729 0.72729 0.72729 1.00000
  Cs2 Cs 0.27271 0.27271 0.27271 1.00000
  Cs3 Cs 0.87021 0.87021 0.87021 1.00000
  Cs4 Cs 0.12979 0.12979 0.12979 1.00000
  Na1 Na 0.59287 0.59287 0.59287 1.00000
  Na2 Na 0.40713 0.40713 0.40713 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  F1 F 0.83396 0.39076 0.39076 1.00000
  F2 F 0.39076 0.39076 0.83396 1.00000
  F3 F 0.39076 0.83396 0.39076 1.00000
  F4 F 0.16604 0.60924 0.60924 1.00000
  F5 F 0.60924 0.60924 0.16604 1.00000
  F6 F 0.60924 0.16604 0.60924 1.00000
  F7 F 0.72093 0.20328 0.20328 1.00000
  F8 F 0.20328 0.20328 0.72093 1.00000
  F9 F 0.20328 0.72093 0.20328 1.00000
  F10 F 0.27907 0.79672 0.79672 1.00000
  F11 F 0.79672 0.79672 0.27907 1.00000
  F12 F 0.79672 0.27907 0.79672 1.00000
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