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CsNa2CuI4

Alexandria ALEX

Alex-ID: agm004778752 · Space group: Cmcm (#63)

Basic Information

Formula
CsNa2CuI4
Alex-ID
agm004778752
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
612.59
ų
Cell a
4.6040
Å
Cell b
8.4563
Å
Cell c
16.3522
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNa2CuI4
Cs
2.00 · 12.5%
Na
4.00 · 25.0%
Cu
2.00 · 12.5%
I
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0245
eV/atom
Formation energy
-1.0288
eV/atom
Corrected total energy
-44.1705
eV
Raw total energy
-44.1705
eV

Electronic Structure

Indirect band gap
2.3562
eV
Direct band gap
2.3562
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_514_spg63

Decomposition

Cs3Cu2I5 NaI Cu Cu3I4

Computed at

2022-07-17 06:30:11.462384

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: agm004778752).

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 agm004778752
data_agm004778752
_cell_length_a     4.60399
_cell_length_b     8.45630
_cell_length_c     16.35220
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.79657
_cell_volume       612.59322
_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
  Cs1 Cs 0.10893 0.21786 0.75000 1.00000
  Cs2 Cs 0.89107 0.78214 0.25000 1.00000
  Na1 Na 0.37223 0.74446 0.55288 1.00000
  Na2 Na 0.62777 0.25554 0.05288 1.00000
  Na3 Na 0.62777 0.25554 0.44712 1.00000
  Na4 Na 0.37223 0.74446 0.94712 1.00000
  Cu1 Cu 0.83031 0.66061 0.75000 1.00000
  Cu2 Cu 0.16969 0.33939 0.25000 1.00000
  I1 I 0.25700 0.51400 0.11444 1.00000
  I2 I 0.74300 0.48600 0.61444 1.00000
  I3 I 0.74300 0.48600 0.88556 1.00000
  I4 I 0.25700 0.51400 0.38556 1.00000
  I5 I 0.00000 0.00000 0.50000 1.00000
  I6 I 0.00000 0.00000 0.00000 1.00000
  I7 I 0.41774 0.83549 0.75000 1.00000
  I8 I 0.58226 0.16451 0.25000 1.00000
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