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Na5Zr2F13

Alexandria ALEX

Alex-ID: agm005234496 · Space group: C2/m (#12)

Basic Information

Formula
Na5Zr2F13
Alex-ID
agm005234496
Elements
3
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
315.30
ų
Cell a
6.6168
Å
Cell b
6.6168
Å
Cell c
9.2133
Å
α angle
86.86
°
β angle
86.86
°
γ angle
51.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5Zr2F13
Na
5.00 · 25.0%
Zr
2.00 · 10.0%
F
13.00 · 65.0%

Energy & Stability

Energy above hull
0.1217
eV/atom
Formation energy
-3.4735
eV/atom
Corrected total energy
-111.6290
eV
Raw total energy
-111.6290
eV

Electronic Structure

Indirect band gap
5.5726
eV
Direct band gap
5.5731
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C13_6_spg12

Decomposition

Na5Zr2F13

Computed at

2023-05-08 01:18:02.955725

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: agm005234496).

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 agm005234496
data_agm005234496
_cell_length_a     6.61676
_cell_length_b     6.61676
_cell_length_c     9.21326
_cell_angle_alpha  86.86279
_cell_angle_beta   86.86279
_cell_angle_gamma  51.54732
_cell_volume       315.30489
_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 0.80752 0.80752 0.89019 1.00000
  Na2 Na 0.66409 0.66409 0.42673 1.00000
  Na3 Na 0.00000 0.00000 0.50000 1.00000
  Na4 Na 0.33591 0.33591 0.57327 1.00000
  Na5 Na 0.19248 0.19248 0.10981 1.00000
  Zr1 Zr 0.08201 0.08201 0.78021 1.00000
  Zr2 Zr 0.91799 0.91799 0.21979 1.00000
  F1 F 0.64146 0.06374 0.39407 1.00000
  F2 F 0.27147 0.83693 0.26869 1.00000
  F3 F 0.00000 0.00000 0.00000 1.00000
  F4 F 0.05330 0.59523 0.11268 1.00000
  F5 F 0.40477 0.94670 0.88732 1.00000
  F6 F 0.94670 0.40477 0.88732 1.00000
  F7 F 0.59523 0.05330 0.11268 1.00000
  F8 F 0.06374 0.64146 0.39407 1.00000
  F9 F 0.72853 0.16307 0.73131 1.00000
  F10 F 0.93626 0.35854 0.60593 1.00000
  F11 F 0.35854 0.93626 0.60593 1.00000
  F12 F 0.83693 0.27147 0.26869 1.00000
  F13 F 0.16307 0.72853 0.73131 1.00000
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