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NaCuI3

Alexandria ALEX

Alex-ID: agm071060656 · Space group: P4_332 (#212)

Basic Information

Formula
NaCuI3
Alex-ID
agm071060656
Elements
3
Sites
20
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,099.75
ų
Cell a
10.3220
Å
Cell b
10.3220
Å
Cell c
10.3220
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCuI3
Na
4.00 · 20.0%
Cu
4.00 · 20.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1310
eV/atom
Formation energy
-0.4427
eV/atom
Corrected total energy
-49.3715
eV
Raw total energy
-49.3715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.9794
Total magnetisation
3.2734
μB

Additional Information

Prototype ID

ABC3_4797_spg198

Decomposition

Cu3I4 I NaI

Computed at

2024-08-07 03:37:03.585018

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: agm071060656).

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 agm071060656
data_agm071060656
_cell_length_a     10.32200
_cell_length_b     10.32200
_cell_length_c     10.32200
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1099.74512
_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 0.62500 0.62500 0.62500 1.00000
  Na2 Na 0.87500 0.37500 0.12500 1.00000
  Na3 Na 0.37500 0.12500 0.87500 1.00000
  Na4 Na 0.12500 0.87500 0.37500 1.00000
  Cu1 Cu 0.12500 0.12500 0.12500 1.00000
  Cu2 Cu 0.37500 0.87500 0.62500 1.00000
  Cu3 Cu 0.87500 0.62500 0.37500 1.00000
  Cu4 Cu 0.62500 0.37500 0.87500 1.00000
  I1 I 0.62500 0.20408 0.04592 1.00000
  I2 I 0.87500 0.79592 0.54592 1.00000
  I3 I 0.37500 0.70408 0.45408 1.00000
  I4 I 0.12500 0.29592 0.95408 1.00000
  I5 I 0.04592 0.62500 0.20408 1.00000
  I6 I 0.54592 0.87500 0.79592 1.00000
  I7 I 0.45408 0.37500 0.70408 1.00000
  I8 I 0.95408 0.12500 0.29592 1.00000
  I9 I 0.20408 0.04592 0.62500 1.00000
  I10 I 0.79592 0.54592 0.87500 1.00000
  I11 I 0.70408 0.45408 0.37500 1.00000
  I12 I 0.29592 0.95408 0.12500 1.00000
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