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Cs2Na3CeF12

Alexandria ALEX

Alex-ID: agm004497902 · Space group: R-3m (#166)

Basic Information

Formula
Cs2Na3CeF12
Alex-ID
agm004497902
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
367.94
ų
Cell a
8.2170
Å
Cell b
8.2170
Å
Cell c
8.2170
Å
α angle
57.30
°
β angle
57.30
°
γ angle
57.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Na3CeF12
Cs
2.00 · 11.1%
Na
3.00 · 16.7%
Ce
1.00 · 5.6%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1157
eV/atom
Formation energy
-2.8274
eV/atom
Corrected total energy
-79.5445
eV
Raw total energy
-79.5445
eV

Electronic Structure

Indirect band gap
0.2915
eV
Direct band gap
0.2997
eV
DOS at Fermi level
4.5781
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

CsF3 Na2CeF6 Cs2CeF6 NaF

Computed at

2022-06-20 01:21:47.225022

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: agm004497902).

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 agm004497902
data_agm004497902
_cell_length_a     8.21698
_cell_length_b     8.21698
_cell_length_c     8.21698
_cell_angle_alpha  57.30263
_cell_angle_beta   57.30263
_cell_angle_gamma  57.30263
_cell_volume       367.94127
_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 0.60964 0.60964 0.60964 1.00000
  Cs2 Cs 0.39036 0.39036 0.39036 1.00000
  Na1 Na 0.50000 0.00000 0.00000 1.00000
  Na2 Na 0.00000 0.50000 0.00000 1.00000
  Na3 Na 0.00000 0.00000 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  F1 F 0.34718 0.34718 0.83997 1.00000
  F2 F 0.92372 0.92372 0.32565 1.00000
  F3 F 0.32565 0.92372 0.92372 1.00000
  F4 F 0.83997 0.34718 0.34718 1.00000
  F5 F 0.92372 0.32565 0.92372 1.00000
  F6 F 0.34718 0.83997 0.34718 1.00000
  F7 F 0.65282 0.65282 0.16003 1.00000
  F8 F 0.07628 0.07628 0.67435 1.00000
  F9 F 0.67435 0.07628 0.07628 1.00000
  F10 F 0.16003 0.65282 0.65282 1.00000
  F11 F 0.07628 0.67435 0.07628 1.00000
  F12 F 0.65282 0.16003 0.65282 1.00000
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