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ZrTe2

Alexandria ALEX

Alex-ID: agm005481779 · Space group: I4_1/amd (#141)

Basic Information

Formula
ZrTe2
Alex-ID
agm005481779
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
185.26
ų
Cell a
14.9989
Å
Cell b
14.9989
Å
Cell c
14.9989
Å
α angle
166.45
°
β angle
166.45
°
γ angle
19.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTe2
Zr
2.00 · 33.3%
Te
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2253
eV/atom
Formation energy
-0.6549
eV/atom
Corrected total energy
-33.5923
eV
Raw total energy
-33.5923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
4.1473
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1922_spg141

Decomposition

ZrTe2

Computed at

2023-03-22 04:38:50.378345

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: agm005481779).

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 agm005481779
data_agm005481779
_cell_length_a     14.99893
_cell_length_b     14.99893
_cell_length_c     14.99893
_cell_angle_alpha  166.44792
_cell_angle_beta   166.44792
_cell_angle_gamma  19.21075
_cell_volume       185.26355
_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
  Zr2 Zr 0.75000 0.25000 0.50000 1.00000
  Te1 Te 0.55993 0.55993 0.00000 1.00000
  Te2 Te 0.19007 0.69007 0.50000 1.00000
  Te3 Te 0.44007 0.44007 0.00000 1.00000
  Te4 Te 0.30993 0.80993 0.50000 1.00000
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