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UIn2Te3

Alexandria ALEX

Alex-ID: agm005758643 · Space group: C2/m (#12)

Basic Information

Formula
UIn2Te3
Alex-ID
agm005758643
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
424.21
ų
Cell a
7.7965
Å
Cell b
7.7965
Å
Cell c
8.3496
Å
α angle
98.76
°
β angle
98.76
°
γ angle
118.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UIn2Te3
U
2.00 · 16.7%
In
4.00 · 33.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0426
eV/atom
Formation energy
-0.3967
eV/atom
Corrected total energy
-57.2655
eV
Raw total energy
-57.2655
eV

Electronic Structure

Indirect band gap
0.0108
eV
Direct band gap
0.0321
eV
DOS at Fermi level
10.4363
Total magnetisation
3.9803
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

InTe In UTe2

Computed at

2023-08-18 09:30:09.724324

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: agm005758643).

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 agm005758643
data_agm005758643
_cell_length_a     7.79650
_cell_length_b     7.79646
_cell_length_c     8.34962
_cell_angle_alpha  98.76336
_cell_angle_beta   98.76423
_cell_angle_gamma  118.83297
_cell_volume       424.21010
_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
  U1 U 0.00323 0.99678 1.00000 1.00000
  U2 U 0.66343 0.33657 0.00000 1.00000
  In1 In 0.83337 0.16663 0.50000 1.00000
  In2 In 0.33333 0.66667 0.00000 1.00000
  In3 In 0.17762 0.82238 0.50000 1.00000
  In4 In 0.48907 0.51093 0.50000 1.00000
  Te1 Te 0.62376 0.95710 0.78843 1.00000
  Te2 Te 0.04290 0.37624 0.21157 1.00000
  Te3 Te 0.89305 0.58844 0.77099 1.00000
  Te4 Te 0.25509 0.22638 0.77098 1.00000
  Te5 Te 0.41156 0.10695 0.22902 1.00000
  Te6 Te 0.77362 0.74491 0.22902 1.00000
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