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Na3ZnAg3F8

Alexandria ALEX

Alex-ID: agm004685331 · Space group: C2/m (#12)

Basic Information

Formula
Na3ZnAg3F8
Alex-ID
agm004685331
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
224.54
ų
Cell a
6.6776
Å
Cell b
6.6491
Å
Cell c
7.1189
Å
α angle
119.55
°
β angle
90.00
°
γ angle
120.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3ZnAg3F8
Na
3.00 · 20.0%
Zn
1.00 · 6.7%
Ag
3.00 · 20.0%
F
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0129
eV/atom
Formation energy
-2.1893
eV/atom
Corrected total energy
-57.9927
eV
Raw total energy
-57.9927
eV

Electronic Structure

Indirect band gap
1.7383
eV
Direct band gap
1.7383
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0076
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

NaZnF3 NaAgF2 AgF

Computed at

2022-07-02 17:39:02.064369

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: agm004685331).

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 agm004685331
data_agm004685331
_cell_length_a     6.67758
_cell_length_b     6.64907
_cell_length_c     7.11890
_cell_angle_alpha  119.54585
_cell_angle_beta   90.00000
_cell_angle_gamma  120.14193
_cell_volume       224.54464
_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 0.50000 0.00000 0.50000 1.00000
  Na2 Na 0.50000 0.50000 0.50000 1.00000
  Na3 Na 0.00000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.00000 1.00000
  Ag3 Ag 0.50000 0.50000 0.00000 1.00000
  F1 F 0.25565 0.51131 0.28387 1.00000
  F2 F 0.74435 0.48869 0.71613 1.00000
  F3 F 0.78250 0.56500 0.30094 1.00000
  F4 F 0.21750 0.43500 0.69906 1.00000
  F5 F 0.77840 0.00529 0.29799 1.00000
  F6 F 0.22160 0.99471 0.70201 1.00000
  F7 F 0.22689 0.00529 0.29799 1.00000
  F8 F 0.77311 0.99471 0.70201 1.00000
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