Navigation

HEAS Data Platform · Materials Science Database

ZrBi2Te

Alexandria ALEX

Alex-ID: agm002906890 · Space group: I-42d (#122)

Basic Information

Formula
ZrBi2Te
Alex-ID
agm002906890
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
336.38
ų
Cell a
6.6640
Å
Cell b
6.6640
Å
Cell c
8.9209
Å
α angle
68.07
°
β angle
68.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrBi2Te
Te
2.00 · 25.0%
Bi
4.00 · 50.0%
Zr
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8979
eV/atom
Formation energy
0.4307
eV/atom
Corrected total energy
-35.4577
eV
Raw total energy
-35.4577
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0512
eV
DOS at Fermi level
6.7761
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

ZrBi2 Zr3Te4 Bi

Computed at

2016-03-17 13:55:41

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: agm002906890).

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 agm002906890
data_agm002906890
_cell_length_a     6.66396
_cell_length_b     6.66396
_cell_length_c     8.92087
_cell_angle_alpha  68.06812
_cell_angle_beta   68.06812
_cell_angle_gamma  90.00000
_cell_volume       336.38464
_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
  Bi1 Bi 0.59006 0.12500 0.25000 1.00000
  Bi2 Bi 0.15994 0.62500 0.25000 1.00000
  Bi3 Bi 0.37500 0.40994 0.75000 1.00000
  Bi4 Bi 0.87500 0.84006 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