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NaCu2IF2

Alexandria ALEX

Alex-ID: agm004746599 · Space group: P2_1/m (#11)

Basic Information

Formula
NaCu2IF2
Alex-ID
agm004746599
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
233.57
ų
Cell a
4.9618
Å
Cell b
6.3968
Å
Cell c
7.5827
Å
α angle
103.96
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCu2IF2
Na
2.00 · 16.7%
Cu
4.00 · 33.3%
I
2.00 · 16.7%
F
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1785
eV/atom
Formation energy
-1.3247
eV/atom
Corrected total energy
-43.9568
eV
Raw total energy
-43.9568
eV

Electronic Structure

Indirect band gap
1.3814
eV
Direct band gap
1.3814
eV
DOS at Fermi level
-0.0009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_269_spg11

Decomposition

Na2CuF4 Cu3I4 Cu

Computed at

2022-07-11 21:39:21.495834

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: agm004746599).

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 agm004746599
data_agm004746599
_cell_length_a     4.96183
_cell_length_b     6.39685
_cell_length_c     7.58270
_cell_angle_alpha  103.95617
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       233.57053
_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 0.75000 0.22566 0.55802 1.00000
  Na2 Na 0.25000 0.77434 0.44198 1.00000
  Cu1 Cu 0.49781 0.11985 0.15212 1.00000
  Cu2 Cu 0.00219 0.11985 0.15212 1.00000
  Cu3 Cu 0.99781 0.88015 0.84788 1.00000
  Cu4 Cu 0.50219 0.88015 0.84788 1.00000
  I1 I 0.25000 0.26294 0.89895 1.00000
  I2 I 0.75000 0.73706 0.10105 1.00000
  F1 F 0.25000 0.10221 0.38869 1.00000
  F2 F 0.25000 0.65091 0.68626 1.00000
  F3 F 0.75000 0.89779 0.61131 1.00000
  F4 F 0.75000 0.34909 0.31374 1.00000
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