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HEAS Data Platform · Materials Science Database

ZrAg2F6

Alexandria ALEX

Alex-ID: agm083003184 · Space group: P321 (#150)

Alexandria Database API

Basic Information

Formula
ZrAg2F6
Alex-ID
agm083003184
Elements
3
Sites
27
Space group
P321 (#150)
Crystal system
trigonal
Volume
483.46
ų
Cell a
10.0749
Å
Cell b
10.0749
Å
Cell c
5.4999
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrAg2F6
Zr
3.00 · 11.1%
Ag
6.00 · 22.2%
F
18.00 · 66.7%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-2.7967
eV/atom
Corrected total energy
-143.8325
eV
Raw total energy
-143.8325
eV

Electronic Structure

Indirect band gap
2.4855
eV
Direct band gap
2.4855
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_598_spg5

Decomposition

ZrAg2F6

Computed at

2025-02-26 03:18:30

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: agm083003184).

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 agm083003184
data_agm083003184
_cell_length_a     10.07489
_cell_length_b     10.07489
_cell_length_c     5.49988
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       483.46420
_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
  Zr1 Zr 0.33333 0.66667 0.49475 1.00000
  Zr2 Zr 0.66667 0.33333 0.50525 1.00000
  Zr3 Zr 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.00000 0.38144 0.00000 1.00000
  Ag2 Ag 0.61856 0.61856 0.00000 1.00000
  Ag3 Ag 0.38144 0.00000 0.00000 1.00000
  Ag4 Ag 0.00000 0.71529 0.50000 1.00000
  Ag5 Ag 0.28471 0.28471 0.50000 1.00000
  Ag6 Ag 0.71529 0.00000 0.50000 1.00000
  F1 F 0.07887 0.19177 0.78785 1.00000
  F2 F 0.80823 0.88710 0.78785 1.00000
  F3 F 0.11290 0.92113 0.78785 1.00000
  F4 F 0.19177 0.07887 0.21215 1.00000
  F5 F 0.88710 0.80823 0.21215 1.00000
  F6 F 0.92113 0.11290 0.21215 1.00000
  F7 F 0.22002 0.47470 0.28244 1.00000
  F8 F 0.52530 0.74532 0.28244 1.00000
  F9 F 0.25468 0.77998 0.28244 1.00000
  F10 F 0.47470 0.22002 0.71756 1.00000
  F11 F 0.74532 0.52530 0.71756 1.00000
  F12 F 0.77998 0.25468 0.71756 1.00000
  F13 F 0.14210 0.59589 0.70705 1.00000
  F14 F 0.40411 0.54621 0.70705 1.00000
  F15 F 0.45379 0.85790 0.70705 1.00000
  F16 F 0.59589 0.14210 0.29295 1.00000
  F17 F 0.54621 0.40411 0.29295 1.00000
  F18 F 0.85790 0.45379 0.29295 1.00000
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