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In2CuTe3I

Alexandria ALEX

Alex-ID: agm005281829 · Space group: P1 (#1)

Basic Information

Formula
In2CuTe3I
Alex-ID
agm005281829
Elements
4
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
249.10
ų
Cell a
6.2849
Å
Cell b
6.2809
Å
Cell c
7.7072
Å
α angle
113.55
°
β angle
114.53
°
γ angle
89.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2CuTe3I
In
2.00 · 28.6%
Cu
1.00 · 14.3%
Te
3.00 · 42.9%
I
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0547
eV/atom
Formation energy
-0.2664
eV/atom
Corrected total energy
-22.5390
eV
Raw total energy
-22.5390
eV

Electronic Structure

Indirect band gap
0.6022
eV
Direct band gap
0.6022
eV
DOS at Fermi level
-0.0433
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D3_7_spg1

Decomposition

InTeI InCuTe2

Computed at

2023-04-20 23:50:22.370544

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: agm005281829).

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 agm005281829
data_agm005281829
_cell_length_a     6.28493
_cell_length_b     6.28086
_cell_length_c     7.70719
_cell_angle_alpha  113.54778
_cell_angle_beta   114.52746
_cell_angle_gamma  89.58946
_cell_volume       249.10180
_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
  In1 In 0.71577 0.25642 0.47126 1.00000
  In2 In 0.98919 0.97046 0.01305 1.00000
  Cu1 Cu 0.54648 0.52878 0.01657 1.00000
  Te1 Te 0.38567 0.82680 0.25593 1.00000
  Te2 Te 0.90255 0.40668 0.25487 1.00000
  Te3 Te 0.57001 0.62593 0.73064 1.00000
  I1 I 0.14033 0.13493 0.75767 1.00000
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