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Zr3(TeBr2)2

Alexandria ALEX

Alex-ID: agm005652920 · Space group: P-6m2 (#187)

Basic Information

Formula
Zr3(TeBr2)2
Alex-ID
agm005652920
Elements
3
Sites
9
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
269.79
ų
Cell a
3.6879
Å
Cell b
3.6879
Å
Cell c
22.9055
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3(TeBr2)2
Zr
3.00 · 33.3%
Te
2.00 · 22.2%
Br
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1190
eV/atom
Formation energy
-1.0751
eV/atom
Corrected total energy
-48.2951
eV
Raw total energy
-48.2951
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0194
eV
DOS at Fermi level
4.6195
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_147_spg156

Decomposition

ZrBr3 Zr3Te4 ZrTe

Computed at

2023-06-26 18:48:13.510772

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: agm005652920).

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 agm005652920
data_agm005652920
_cell_length_a     3.68792
_cell_length_b     3.68792
_cell_length_c     22.90547
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       269.79443
_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 0.00000 0.00000 0.33005 1.00000
  Zr2 Zr 0.00000 0.00000 0.66995 1.00000
  Zr3 Zr 0.66667 0.33333 0.00000 1.00000
  Te1 Te 0.00000 0.00000 0.91457 1.00000
  Te2 Te 0.00000 0.00000 0.08543 1.00000
  Br1 Br 0.66667 0.33333 0.40821 1.00000
  Br2 Br 0.66667 0.33333 0.74772 1.00000
  Br3 Br 0.66667 0.33333 0.25228 1.00000
  Br4 Br 0.66667 0.33333 0.59179 1.00000
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