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LiTl2CuI5

Alexandria ALEX

Alex-ID: agm005158191 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LiTl2CuI5
Alex-ID
agm005158191
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
659.06
ų
Cell a
4.2991
Å
Cell b
11.0860
Å
Cell c
14.0959
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTl2CuI5
Li
2.00 · 11.1%
Tl
4.00 · 22.2%
Cu
2.00 · 11.1%
I
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0433
eV/atom
Formation energy
-0.5620
eV/atom
Corrected total energy
-47.2298
eV
Raw total energy
-47.2298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.8254
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

TlI I LiI Cu3I4

Computed at

2023-01-09 13:39:44.419682

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: agm005158191).

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 agm005158191
data_agm005158191
_cell_length_a     4.29909
_cell_length_b     11.08600
_cell_length_c     14.09592
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.18030
_cell_volume       659.05694
_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
  Li1 Li 0.78865 0.57730 0.53154 1.00000
  Li2 Li 0.21135 0.42270 0.03154 1.00000
  Tl1 Tl 0.88063 0.76126 0.81831 1.00000
  Tl2 Tl 0.13821 0.27642 0.69020 1.00000
  Tl3 Tl 0.11937 0.23874 0.31831 1.00000
  Tl4 Tl 0.86179 0.72358 0.19020 1.00000
  Cu1 Cu 0.56422 0.12844 0.92984 1.00000
  Cu2 Cu 0.43578 0.87156 0.42984 1.00000
  I1 I 0.34113 0.68226 0.00389 1.00000
  I2 I 0.68122 0.36245 0.88639 1.00000
  I3 I 0.50739 0.01477 0.76791 1.00000
  I4 I 0.29789 0.59578 0.67107 1.00000
  I5 I 0.96333 0.92666 0.52483 1.00000
  I6 I 0.65887 0.31774 0.50389 1.00000
  I7 I 0.31878 0.63755 0.38639 1.00000
  I8 I 0.49261 0.98523 0.26791 1.00000
  I9 I 0.70211 0.40422 0.17107 1.00000
  I10 I 0.03667 0.07334 0.02483 1.00000
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