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Zr(TeI2)2

Alexandria ALEX

Alex-ID: agm005996508 · Space group: C2/m (#12)

Basic Information

Formula
Zr(TeI2)2
Alex-ID
agm005996508
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
318.42
ų
Cell a
4.0683
Å
Cell b
7.1894
Å
Cell c
11.5156
Å
α angle
105.97
°
β angle
100.11
°
γ angle
89.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(TeI2)2
Zr
1.00 · 14.3%
Te
2.00 · 28.6%
I
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1363
eV/atom
Formation energy
-0.5085
eV/atom
Corrected total energy
-24.5912
eV
Raw total energy
-24.5912
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1207
eV
DOS at Fermi level
3.7992
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2653_spg12

Decomposition

ZrI4 Te

Computed at

2023-10-16 15:08:10

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: agm005996508).

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 agm005996508
data_agm005996508
_cell_length_a     4.06829
_cell_length_b     7.18940
_cell_length_c     11.51564
_cell_angle_alpha  105.96886
_cell_angle_beta   100.11465
_cell_angle_gamma  89.82327
_cell_volume       318.42203
_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 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.22060 0.37459 0.43941 1.00000
  Te2 Te 0.77940 0.62541 0.56059 1.00000
  I1 I 0.10769 0.87924 0.21592 1.00000
  I2 I 0.89231 0.12076 0.78408 1.00000
  I3 I 0.44843 0.70660 0.89282 1.00000
  I4 I 0.55157 0.29340 0.10718 1.00000
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