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TlCuI2

Alexandria ALEX

Alex-ID: agm005698488 · Space group: Pnma (#62)

Basic Information

Formula
TlCuI2
Alex-ID
agm005698488
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
570.67
ų
Cell a
4.3260
Å
Cell b
7.6906
Å
Cell c
17.1528
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlCuI2
Tl
4.00 · 25.0%
Cu
4.00 · 25.0%
I
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0321
eV/atom
Formation energy
-0.3665
eV/atom
Corrected total energy
-44.3698
eV
Raw total energy
-44.3698
eV

Electronic Structure

Indirect band gap
1.9638
eV
Direct band gap
1.9698
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7427_spg19

Decomposition

Cu3I4 Cu TlI

Computed at

2023-07-15 12:50:03.413016

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: agm005698488).

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 agm005698488
data_agm005698488
_cell_length_a     4.32601
_cell_length_b     7.69061
_cell_length_c     17.15279
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       570.66784
_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
  Tl1 Tl 0.75000 0.00817 0.66863 1.00000
  Tl2 Tl 0.25000 0.99183 0.33137 1.00000
  Tl3 Tl 0.75000 0.50817 0.83137 1.00000
  Tl4 Tl 0.25000 0.49183 0.16863 1.00000
  Cu1 Cu 0.75000 0.91697 0.03165 1.00000
  Cu2 Cu 0.75000 0.41697 0.46835 1.00000
  Cu3 Cu 0.25000 0.08303 0.96835 1.00000
  Cu4 Cu 0.25000 0.58303 0.53165 1.00000
  I1 I 0.25000 0.66270 0.68429 1.00000
  I2 I 0.75000 0.33730 0.31571 1.00000
  I3 I 0.25000 0.16270 0.81571 1.00000
  I4 I 0.75000 0.83730 0.18429 1.00000
  I5 I 0.25000 0.24351 0.52173 1.00000
  I6 I 0.75000 0.25649 0.02173 1.00000
  I7 I 0.25000 0.74351 0.97827 1.00000
  I8 I 0.75000 0.75649 0.47827 1.00000
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