Navigation

HEAS Data Platform · Materials Science Database

NaCeZn2F8

Alexandria ALEX

Alex-ID: agm064643124 · Space group: I-4 (#82)

Basic Information

Formula
NaCeZn2F8
Alex-ID
agm064643124
Elements
4
Sites
12
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
168.85
ų
Cell a
6.8831
Å
Cell b
6.8831
Å
Cell c
6.8831
Å
α angle
133.46
°
β angle
133.46
°
γ angle
67.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCeZn2F8
Na
1.00 · 8.3%
Ce
1.00 · 8.3%
Zn
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0152
eV/atom
Formation energy
-3.2427
eV/atom
Corrected total energy
-60.0863
eV
Raw total energy
-60.0863
eV

Electronic Structure

Indirect band gap
0.1695
eV
Direct band gap
0.1698
eV
DOS at Fermi level
7.1239
Total magnetisation
1.0006
μB

Additional Information

Prototype ID

ABC2D8_562_spg82

Decomposition

NaZnF3 CeF3 ZnF2

Computed at

2025-02-27 05:45:59

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: agm064643124).

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 agm064643124
data_agm064643124
_cell_length_a     6.88309
_cell_length_b     6.88309
_cell_length_c     6.88309
_cell_angle_alpha  133.45955
_cell_angle_beta   133.45955
_cell_angle_gamma  67.93337
_cell_volume       168.84923
_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 0.25000 0.75000 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.75000 0.25000 0.50000 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  F1 F 0.40273 0.32665 0.40946 1.00000
  F2 F 0.91719 0.99328 0.59054 1.00000
  F3 F 0.59245 0.67616 0.43537 1.00000
  F4 F 0.24079 0.15708 0.56463 1.00000
  F5 F 0.84292 0.40755 0.08371 1.00000
  F6 F 0.32384 0.75921 0.91629 1.00000
  F7 F 0.67335 0.08281 0.07609 1.00000
  F8 F 0.00672 0.59727 0.92391 1.00000
Get direct link