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NaCe2F6

Alexandria ALEX

Alex-ID: agm005751091 · Space group: Immm (#71)

Basic Information

Formula
NaCe2F6
Alex-ID
agm005751091
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
142.89
ų
Cell a
4.0039
Å
Cell b
5.8184
Å
Cell c
7.0769
Å
α angle
114.27
°
β angle
106.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCe2F6
Na
1.00 · 11.1%
Ce
2.00 · 22.2%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0528
eV/atom
Formation energy
-3.8301
eV/atom
Corrected total energy
-56.1808
eV
Raw total energy
-56.1808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
13.0557
Total magnetisation
2.9998
μB

Additional Information

Prototype ID

AB2C6_663_spg12

Decomposition

NaCeF4 CeF3 Ce

Computed at

2023-07-07 04:06:26.541384

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: agm005751091).

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 agm005751091
data_agm005751091
_cell_length_a     4.00392
_cell_length_b     5.81838
_cell_length_c     7.07687
_cell_angle_alpha  114.27301
_cell_angle_beta   106.41109
_cell_angle_gamma  90.00000
_cell_volume       142.89037
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.34695 0.34640 0.69280 1.00000
  Ce2 Ce 0.65305 0.65360 0.30720 1.00000
  F1 F 0.82462 0.07367 0.64926 1.00000
  F2 F 0.17538 0.42441 0.35074 1.00000
  F3 F 0.17538 0.92633 0.35074 1.00000
  F4 F 0.50000 0.24279 0.00000 1.00000
  F5 F 0.82462 0.57559 0.64926 1.00000
  F6 F 0.50000 0.75721 1.00000 1.00000
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