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Cs2ZrAg3F12

Alexandria ALEX

Alex-ID: agm030260669 · Space group: R-3m (#166)

Basic Information

Formula
Cs2ZrAg3F12
Alex-ID
agm030260669
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
374.82
ų
Cell a
8.5761
Å
Cell b
8.5761
Å
Cell c
8.5761
Å
α angle
53.19
°
β angle
53.19
°
γ angle
53.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2ZrAg3F12
Cs
2.00 · 11.1%
Zr
1.00 · 5.6%
Ag
3.00 · 16.7%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0190
eV/atom
Formation energy
-2.5567
eV/atom
Corrected total energy
-81.8817
eV
Raw total energy
-81.8817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7338
Total magnetisation
0.0017
μB

Additional Information

Prototype ID

AB2C3D12_142_spg5

Decomposition

AgF2 Cs2ZrF6

Computed at

2025-01-17 23:04:37

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: agm030260669).

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 agm030260669
data_agm030260669
_cell_length_a     8.57606
_cell_length_b     8.57606
_cell_length_c     8.57606
_cell_angle_alpha  53.18524
_cell_angle_beta   53.18524
_cell_angle_gamma  53.18524
_cell_volume       374.81608
_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
  Cs1 Cs 0.61311 0.61311 0.61311 1.00000
  Cs2 Cs 0.38689 0.38689 0.38689 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.00000 0.50000 0.00000 1.00000
  Ag2 Ag 0.50000 0.00000 0.00000 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
  F1 F 0.32642 0.32642 0.92734 1.00000
  F2 F 0.92340 0.92340 0.30735 1.00000
  F3 F 0.92340 0.30735 0.92340 1.00000
  F4 F 0.32642 0.92734 0.32642 1.00000
  F5 F 0.30735 0.92340 0.92340 1.00000
  F6 F 0.92734 0.32642 0.32642 1.00000
  F7 F 0.67358 0.67358 0.07266 1.00000
  F8 F 0.07660 0.07660 0.69265 1.00000
  F9 F 0.07660 0.69265 0.07660 1.00000
  F10 F 0.67358 0.07266 0.67358 1.00000
  F11 F 0.69265 0.07660 0.07660 1.00000
  F12 F 0.07266 0.67358 0.67358 1.00000
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