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Zr2ZnAg2F14

Alexandria ALEX

Alex-ID: agm003223979 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Zr2ZnAg2F14
Alex-ID
agm003223979
Elements
4
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
289.01
ų
Cell a
5.6960
Å
Cell b
5.6960
Å
Cell c
9.3382
Å
α angle
89.64
°
β angle
89.64
°
γ angle
72.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2ZnAg2F14
Zr
2.00 · 10.5%
Zn
1.00 · 5.3%
Ag
2.00 · 10.5%
F
14.00 · 73.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.0021
eV/atom
Corrected total energy
-101.0038
eV
Raw total energy
-101.0038
eV

Electronic Structure

Indirect band gap
0.2675
eV
Direct band gap
0.7006
eV
DOS at Fermi level
1.1754
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D14_8_spg12

Decomposition

Zr2ZnAg2F14

Computed at

2021-12-07 14:30:59.309820

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: agm003223979).

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 agm003223979
data_agm003223979
_cell_length_a     5.69600
_cell_length_b     5.69600
_cell_length_c     9.33816
_cell_angle_alpha  89.64243
_cell_angle_beta   89.64243
_cell_angle_gamma  72.54173
_cell_volume       289.00601
_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 0.89434 0.89434 0.20415 1.00000
  Zr2 Zr 0.10566 0.10566 0.79585 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 0.30980 0.30980 0.38864 1.00000
  Ag2 Ag 0.69020 0.69020 0.61136 1.00000
  F1 F 0.00000 0.00000 0.00000 1.00000
  F2 F 0.62031 0.21505 0.14257 1.00000
  F3 F 0.21505 0.62031 0.14257 1.00000
  F4 F 0.69486 0.69486 0.11290 1.00000
  F5 F 0.10032 0.10032 0.28654 1.00000
  F6 F 0.64055 0.99965 0.37813 1.00000
  F7 F 0.99965 0.64055 0.37813 1.00000
  F8 F 0.50000 0.50000 0.50000 1.00000
  F9 F 0.00035 0.35945 0.62187 1.00000
  F10 F 0.35945 0.00035 0.62187 1.00000
  F11 F 0.89968 0.89968 0.71346 1.00000
  F12 F 0.30514 0.30514 0.88710 1.00000
  F13 F 0.78495 0.37969 0.85743 1.00000
  F14 F 0.37969 0.78495 0.85743 1.00000
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