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ZrBiTe2

Alexandria ALEX

Alex-ID: agm002906874 · Space group: I-42d (#122)

Basic Information

Formula
ZrBiTe2
Alex-ID
agm002906874
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
245.85
ų
Cell a
8.1891
Å
Cell b
8.1891
Å
Cell c
6.8535
Å
α angle
53.31
°
β angle
53.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrBiTe2
Te
4.00 · 50.0%
Bi
2.00 · 25.0%
Zr
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5506
eV/atom
Formation energy
-0.1095
eV/atom
Corrected total energy
-38.3010
eV
Raw total energy
-38.3010
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0469
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

ZrTe2 Bi

Computed at

2015-03-31 18:16:16

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: agm002906874).

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 agm002906874
data_agm002906874
_cell_length_a     8.18908
_cell_length_b     8.18908
_cell_length_c     6.85350
_cell_angle_alpha  53.31337
_cell_angle_beta   53.31337
_cell_angle_gamma  90.00000
_cell_volume       245.84930
_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 0.59687 0.12500 0.25000 1.00000
  Te2 Te 0.15313 0.62500 0.25000 1.00000
  Te3 Te 0.37500 0.40313 0.75000 1.00000
  Te4 Te 0.87500 0.84687 0.75000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.75000 0.25000 0.50000 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.25000 0.75000 0.50000 1.00000
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