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Zr2Te

Alexandria ALEX

Alex-ID: agm005466048 · Space group: I4_1/amd (#141)

Basic Information

Formula
Zr2Te
Alex-ID
agm005466048
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
149.69
ų
Cell a
6.1138
Å
Cell b
6.1138
Å
Cell c
6.1138
Å
α angle
124.32
°
β angle
124.32
°
γ angle
82.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Te
Zr
4.00 · 66.7%
Te
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2921
eV/atom
Formation energy
-0.3610
eV/atom
Corrected total energy
-42.6420
eV
Raw total energy
-42.6420
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0672
eV
DOS at Fermi level
2.5718
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_349_spg141

Decomposition

Zr3Te Zr5Te4

Computed at

2023-03-22 03:26:25.254809

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: agm005466048).

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 agm005466048
data_agm005466048
_cell_length_a     6.11383
_cell_length_b     6.11383
_cell_length_c     6.11383
_cell_angle_alpha  124.32234
_cell_angle_beta   124.32234
_cell_angle_gamma  82.66351
_cell_volume       149.68828
_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 0.17978 0.17978 0.00000 1.00000
  Zr2 Zr 0.57022 0.07022 0.50000 1.00000
  Zr3 Zr 0.82022 0.82022 0.00000 1.00000
  Zr4 Zr 0.92978 0.42978 0.50000 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.25000 0.75000 0.50000 1.00000
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