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Li2CuI3

Alexandria ALEX

Alex-ID: agm003154686 · Space group: I-4m2 (#119)

Basic Information

Formula
Li2CuI3
Alex-ID
agm003154686
Elements
3
Sites
6
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
187.94
ų
Cell a
10.0728
Å
Cell b
4.4289
Å
Cell c
6.2651
Å
α angle
45.02
°
β angle
89.98
°
γ angle
102.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2CuI3
I
3.00 · 50.0%
Cu
1.00 · 16.7%
Li
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0190
eV/atom
Formation energy
-0.8363
eV/atom
Corrected total energy
-17.6559
eV
Raw total energy
-17.6559
eV

Electronic Structure

Indirect band gap
2.3259
eV
Direct band gap
2.3259
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_546_spg1

Decomposition

Cu3I4 Cu LiI

Computed at

2021-09-26 15:38:55.912590

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: agm003154686).

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 agm003154686
data_agm003154686
_cell_length_a     10.07277
_cell_length_b     4.42891
_cell_length_c     6.26509
_cell_angle_alpha  45.01601
_cell_angle_beta   89.98219
_cell_angle_gamma  102.65901
_cell_volume       187.93919
_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
  I1 I 0.70540 0.65603 0.08681 1.00000
  I2 I 0.35805 0.30839 0.76057 1.00000
  I3 I 0.05299 0.00250 0.41343 1.00000
  Cu1 Cu 0.20590 0.65542 0.33611 1.00000
  Li1 Li 0.87918 0.32935 0.00024 1.00000
  Li2 Li 0.53176 0.98226 0.67355 1.00000
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