Navigation

HEAS Data Platform · Materials Science Database

Zr(TeBr)2

Alexandria ALEX

Alex-ID: agm002201435 · Space group: P-1 (#2)

Basic Information

Formula
Zr(TeBr)2
Alex-ID
agm002201435
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
351.11
ų
Cell a
7.0587
Å
Cell b
7.4577
Å
Cell c
8.2125
Å
α angle
69.84
°
β angle
71.30
°
γ angle
61.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(TeBr)2
Te
4.00 · 40.0%
Br
4.00 · 40.0%
Zr
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0462
eV/atom
Formation energy
-0.9306
eV/atom
Corrected total energy
-45.6604
eV
Raw total energy
-45.6604
eV

Electronic Structure

Indirect band gap
0.9257
eV
Direct band gap
1.0266
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_112_spg2

Decomposition

ZrTe3 ZrTe5 ZrBr4

Computed at

2018-07-09 10:02:54

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: agm002201435).

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 agm002201435
data_agm002201435
_cell_length_a     7.05875
_cell_length_b     7.45770
_cell_length_c     8.21249
_cell_angle_alpha  69.84037
_cell_angle_beta   71.30389
_cell_angle_gamma  61.80151
_cell_volume       351.11228
_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 0.72401 0.03030 0.88886 1.00000
  Te2 Te 0.27599 0.96970 0.11114 1.00000
  Te3 Te 0.08917 0.08567 0.68599 1.00000
  Te4 Te 0.91083 0.91433 0.31401 1.00000
  Br1 Br 0.58249 0.62360 0.78921 1.00000
  Br2 Br 0.41751 0.37640 0.21079 1.00000
  Br3 Br 0.85024 0.50922 0.21030 1.00000
  Br4 Br 0.14976 0.49078 0.78970 1.00000
  Zr1 Zr 0.85664 0.28770 0.00004 1.00000
  Zr2 Zr 0.14336 0.71230 0.99996 1.00000
Get direct link