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Na2ZnCuF7

Alexandria ALEX

Alex-ID: agm022051027 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
Na2ZnCuF7
Alex-ID
agm022051027
Elements
4
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
283.51
ų
Cell a
7.3707
Å
Cell b
7.3707
Å
Cell c
7.3707
Å
α angle
120.98
°
β angle
118.79
°
γ angle
90.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2ZnCuF7
Na
4.00 · 18.2%
Zn
2.00 · 9.1%
Cu
2.00 · 9.1%
F
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-2.4583
eV/atom
Corrected total energy
-90.1234
eV
Raw total energy
-90.1234
eV

Electronic Structure

Indirect band gap
0.3293
eV
Direct band gap
0.5511
eV
DOS at Fermi level
-0.0483
Total magnetisation
4.0050
μB

Additional Information

Prototype ID

ABC2D7_14_spg74

Decomposition

Na3CuF6 NaCuF4 ZnF2

Computed at

2025-02-02 01:47:29

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: agm022051027).

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 agm022051027
data_agm022051027
_cell_length_a     7.37068
_cell_length_b     7.37068
_cell_length_c     7.37068
_cell_angle_alpha  120.97733
_cell_angle_beta   118.79269
_cell_angle_gamma  90.20966
_cell_volume       283.50550
_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 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.50000 0.50000 0.00000 1.00000
  Na3 Na 0.00000 0.50000 0.00000 1.00000
  Na4 Na 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.50000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.50000 0.50000 1.00000
  F1 F 0.18129 0.90951 0.27178 1.00000
  F2 F 0.86227 0.59049 0.27178 1.00000
  F3 F 0.44597 0.08363 0.75985 1.00000
  F4 F 0.17622 0.41637 0.36234 1.00000
  F5 F 0.17622 0.81388 0.75985 1.00000
  F6 F 0.44597 0.68612 0.36234 1.00000
  F7 F 0.55403 0.31388 0.63766 1.00000
  F8 F 0.82378 0.18612 0.24015 1.00000
  F9 F 0.82378 0.58363 0.63766 1.00000
  F10 F 0.55403 0.91637 0.24015 1.00000
  F11 F 0.38778 0.25000 0.13778 1.00000
  F12 F 0.81871 0.09049 0.72822 1.00000
  F13 F 0.13773 0.40951 0.72822 1.00000
  F14 F 0.61222 0.75000 0.86222 1.00000
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