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ZrCu(O2F3)2

Alexandria ALEX

Alex-ID: agm005229559 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
ZrCu(O2F3)2
Alex-ID
agm005229559
Elements
4
Sites
24
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
332.22
ų
Cell a
8.4127
Å
Cell b
4.9954
Å
Cell c
8.0425
Å
α angle
79.41
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrCu(O2F3)2
Zr
2.00 · 8.3%
Cu
2.00 · 8.3%
O
8.00 · 33.3%
F
12.00 · 50.0%

Energy & Stability

Energy above hull
0.6834
eV/atom
Formation energy
-1.5762
eV/atom
Corrected total energy
-119.9578
eV
Raw total energy
-114.3395
eV

Electronic Structure

Indirect band gap
0.4230
eV
Direct band gap
0.4230
eV
DOS at Fermi level
0.1476
Total magnetisation
14.0107
μB

Additional Information

Prototype ID

ABC4D6_68_spg14

Decomposition

Cu(OF)2 ZrF4 O2F CuO5

Computed at

2023-05-10 01:21:47.872298

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: agm005229559).

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 agm005229559
data_agm005229559
_cell_length_a     8.41270
_cell_length_b     4.99538
_cell_length_c     8.04250
_cell_angle_alpha  79.40905
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       332.22491
_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 0.50000 0.00000 0.50000 1.00000
  Zr2 Zr 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.50000 1.00000
  O1 O 0.05685 0.18337 0.42953 1.00000
  O2 O 0.94315 0.81663 0.57047 1.00000
  O3 O 0.55685 0.81663 0.07047 1.00000
  O4 O 0.44315 0.18337 0.92953 1.00000
  O5 O 0.79940 0.45023 0.42293 1.00000
  O6 O 0.20060 0.54977 0.57707 1.00000
  O7 O 0.29940 0.54977 0.07707 1.00000
  O8 O 0.70060 0.45023 0.92293 1.00000
  F1 F 0.71189 0.85142 0.42341 1.00000
  F2 F 0.28811 0.14858 0.57659 1.00000
  F3 F 0.21189 0.14858 0.07659 1.00000
  F4 F 0.78811 0.85142 0.92341 1.00000
  F5 F 0.86568 0.25682 0.11573 1.00000
  F6 F 0.13432 0.74318 0.88427 1.00000
  F7 F 0.36568 0.74318 0.38427 1.00000
  F8 F 0.63432 0.25682 0.61573 1.00000
  F9 F 0.50658 0.26941 0.27989 1.00000
  F10 F 0.49342 0.73059 0.72011 1.00000
  F11 F 0.00658 0.73059 0.22011 1.00000
  F12 F 0.99342 0.26941 0.77989 1.00000
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