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Na2CuF4

Alexandria ALEX

Alex-ID: agm096089553 · Space group: Pm (#6)

Basic Information

Formula
Na2CuF4
Alex-ID
agm096089553
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
100.79
ų
Cell a
3.4170
Å
Cell b
5.4736
Å
Cell c
5.4117
Å
α angle
90.54
°
β angle
84.80
°
γ angle
89.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2CuF4
Na
2.00 · 28.6%
Cu
1.00 · 14.3%
F
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0933
eV/atom
Formation energy
-2.4085
eV/atom
Corrected total energy
-29.3394
eV
Raw total energy
-29.3394
eV

Electronic Structure

Indirect band gap
0.8285
eV
Direct band gap
1.2698
eV
DOS at Fermi level
-0.0397
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C4_6183_spg47

Decomposition

Na2CuF4

Computed at

2025-04-10 18:02:47

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: agm096089553).

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 agm096089553
data_agm096089553
_cell_length_a     3.41696
_cell_length_b     5.47364
_cell_length_c     5.41171
_cell_angle_alpha  90.53555
_cell_angle_beta   84.80493
_cell_angle_gamma  89.70419
_cell_volume       100.79439
_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 0.76559 0.99821 0.92321 1.00000
  Na2 Na 0.33200 0.00307 0.43324 1.00000
  Cu1 Cu 0.08812 0.49982 0.03215 1.00000
  F1 F 0.87018 0.25109 0.24891 1.00000
  F2 F 0.28350 0.24795 0.80449 1.00000
  F3 F 0.87330 0.75337 0.25122 1.00000
  F4 F 0.28731 0.74648 0.80678 1.00000
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