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Na2CuF5

Alexandria ALEX

Alex-ID: agm075774174 · Space group: C2/c (#15)

Basic Information

Formula
Na2CuF5
Alex-ID
agm075774174
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
226.71
ų
Cell a
5.7467
Å
Cell b
5.7467
Å
Cell c
8.0061
Å
α angle
71.56
°
β angle
108.44
°
γ angle
111.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2CuF5
Na
4.00 · 25.0%
Cu
2.00 · 12.5%
F
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0228
eV/atom
Formation energy
-2.3849
eV/atom
Corrected total energy
-65.9601
eV
Raw total energy
-65.9601
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0543
eV
DOS at Fermi level
7.2015
Total magnetisation
1.9858
μB

Additional Information

Prototype ID

AB2C5_5_spg15

Decomposition

Na3CuF6 NaCuF4

Computed at

2025-01-09 09:31:03

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: agm075774174).

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 agm075774174
data_agm075774174
_cell_length_a     5.74674
_cell_length_b     5.74674
_cell_length_c     8.00615
_cell_angle_alpha  71.55938
_cell_angle_beta   108.44062
_cell_angle_gamma  111.92256
_cell_volume       226.71020
_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 0.36974 0.75726 0.88324 1.00000
  Na2 Na 0.63026 0.24274 0.11676 1.00000
  Na3 Na 0.75726 0.36974 0.61676 1.00000
  Na4 Na 0.24274 0.63026 0.38324 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  F1 F 0.67364 0.76421 0.50058 1.00000
  F2 F 0.32636 0.23579 0.49942 1.00000
  F3 F 0.76421 0.67364 0.99942 1.00000
  F4 F 0.23579 0.32636 0.00058 1.00000
  F5 F 0.86134 0.28460 0.39575 1.00000
  F6 F 0.13866 0.71540 0.60425 1.00000
  F7 F 0.28460 0.86134 0.10425 1.00000
  F8 F 0.71540 0.13866 0.89575 1.00000
  F9 F 0.96968 0.96968 0.25000 1.00000
  F10 F 0.03032 0.03032 0.75000 1.00000
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