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ZrIn2Te3

Alexandria ALEX

Alex-ID: agm005758632 · Space group: C2/m (#12)

Basic Information

Formula
ZrIn2Te3
Alex-ID
agm005758632
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
386.25
ų
Cell a
7.5619
Å
Cell b
7.5619
Å
Cell c
8.1576
Å
α angle
98.73
°
β angle
98.73
°
γ angle
119.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrIn2Te3
Zr
2.00 · 16.7%
In
4.00 · 33.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0376
eV/atom
Formation energy
-0.5114
eV/atom
Corrected total energy
-53.1612
eV
Raw total energy
-53.1612
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0171
eV
DOS at Fermi level
1.1443
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

Zr4InTe8 InTe In

Computed at

2023-08-25 12:37:14.041835

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: agm005758632).

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 agm005758632
data_agm005758632
_cell_length_a     7.56195
_cell_length_b     7.56194
_cell_length_c     8.15762
_cell_angle_alpha  98.73168
_cell_angle_beta   98.73199
_cell_angle_gamma  119.69971
_cell_volume       386.24649
_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
  Zr1 Zr 0.00302 0.99698 1.00000 1.00000
  Zr2 Zr 0.66363 0.33637 0.00000 1.00000
  In1 In 0.83337 0.16663 0.50000 1.00000
  In2 In 0.33333 0.66666 0.00000 1.00000
  In3 In 0.17727 0.82273 0.50000 1.00000
  In4 In 0.48942 0.51058 0.50000 1.00000
  Te1 Te 0.62514 0.95849 0.79137 1.00000
  Te2 Te 0.04151 0.37485 0.20863 1.00000
  Te3 Te 0.89668 0.59161 0.77711 1.00000
  Te4 Te 0.25826 0.23001 0.77711 1.00000
  Te5 Te 0.40839 0.10332 0.22289 1.00000
  Te6 Te 0.76999 0.74174 0.22289 1.00000
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