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Na2CaCeF8

Alexandria ALEX

Alex-ID: agm002210941 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
Na2CaCeF8
Alex-ID
agm002210941
Elements
4
Sites
12
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
167.78
ų
Cell a
5.5327
Å
Cell b
5.5327
Å
Cell c
6.7352
Å
α angle
114.27
°
β angle
114.27
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2CaCeF8
Na
2.00 · 16.7%
Ca
1.00 · 8.3%
Ce
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.8080
eV/atom
Corrected total energy
-67.6344
eV
Raw total energy
-67.6344
eV

Electronic Structure

Indirect band gap
2.4174
eV
Direct band gap
2.4174
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_5_spg82

Decomposition

Na2CaCeF8

Computed at

2018-07-18 22:53:54

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: agm002210941).

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 agm002210941
data_agm002210941
_cell_length_a     5.53269
_cell_length_b     5.53268
_cell_length_c     6.73519
_cell_angle_alpha  114.26802
_cell_angle_beta   114.26847
_cell_angle_gamma  89.97984
_cell_volume       167.77824
_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 0.24995 0.75006 0.50000 1.00000
  Na2 Na 0.50000 0.50001 0.00000 1.00000
  Ca1 Ca 0.99996 0.00005 0.00000 1.00000
  Ce1 Ce 0.75000 0.25001 0.50000 1.00000
  F1 F 0.63816 0.12942 0.74323 1.00000
  F2 F 0.10503 0.12906 0.74314 1.00000
  F3 F 0.87077 0.89491 0.25673 1.00000
  F4 F 0.38602 0.36185 0.25673 1.00000
  F5 F 0.10511 0.61386 0.74330 1.00000
  F6 F 0.87079 0.36192 0.25691 1.00000
  F7 F 0.63808 0.61404 0.74312 1.00000
  F8 F 0.38611 0.89496 0.25684 1.00000
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