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Zr2SiTe2

Alexandria ALEX

Alex-ID: agm005256028 · Space group: P4/mmm (#123)

Basic Information

Formula
Zr2SiTe2
Alex-ID
agm005256028
Elements
3
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
142.25
ų
Cell a
3.0172
Å
Cell b
3.0172
Å
Cell c
15.6260
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2SiTe2
Zr
2.00 · 40.0%
Si
1.00 · 20.0%
Te
2.00 · 40.0%

Energy & Stability

Energy above hull
1.2247
eV/atom
Formation energy
0.3223
eV/atom
Corrected total energy
-27.1911
eV
Raw total energy
-27.1911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7812
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1056_spg123

Decomposition

ZrSi ZrTe2

Computed at

2023-04-20 20:18:37.614630

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: agm005256028).

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 agm005256028
data_agm005256028
_cell_length_a     3.01720
_cell_length_b     3.01720
_cell_length_c     15.62598
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       142.25079
_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 0.50000 0.50000 0.17180 1.00000
  Zr2 Zr 0.50000 0.50000 0.82820 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.50000 0.50000 0.63910 1.00000
  Te2 Te 0.50000 0.50000 0.36090 1.00000
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