Navigation

HEAS Data Platform · Materials Science Database

ZrTeSe2

Alexandria ALEX

Alex-ID: agm002889060 · Space group: I-42d (#122)

Basic Information

Formula
ZrTeSe2
Alex-ID
agm002889060
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
247.03
ų
Cell a
9.3023
Å
Cell b
9.3023
Å
Cell c
7.1705
Å
α angle
49.56
°
β angle
49.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTeSe2
Te
2.00 · 25.0%
Se
4.00 · 50.0%
Zr
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4967
eV/atom
Formation energy
-0.5021
eV/atom
Corrected total energy
-41.3589
eV
Raw total energy
-41.3589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1386
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_262_spg122

Decomposition

ZrSe2 Te

Computed at

2015-03-26 07:46:12

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: agm002889060).

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 agm002889060
data_agm002889060
_cell_length_a     9.30233
_cell_length_b     9.30233
_cell_length_c     7.17049
_cell_angle_alpha  49.55983
_cell_angle_beta   49.55983
_cell_angle_gamma  90.00000
_cell_volume       247.02603
_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
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.75000 0.25000 0.50000 1.00000
  Se1 Se 0.48772 0.12500 0.25000 1.00000
  Se2 Se 0.26228 0.62500 0.25000 1.00000
  Se3 Se 0.37500 0.51228 0.75000 1.00000
  Se4 Se 0.87500 0.73772 0.75000 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.25000 0.75000 0.50000 1.00000
Get direct link