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ZrTe4Br

Alexandria ALEX

Alex-ID: agm005448781 · Space group: F-43m (#216)

Basic Information

Formula
ZrTe4Br
Alex-ID
agm005448781
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
174.23
ų
Cell a
6.2692
Å
Cell b
6.2692
Å
Cell c
6.2692
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTe4Br
Zr
1.00 · 16.7%
Te
4.00 · 66.7%
Br
1.00 · 16.7%

Energy & Stability

Energy above hull
0.9847
eV/atom
Formation energy
0.3203
eV/atom
Corrected total energy
-20.8659
eV
Raw total energy
-20.8659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4033
Total magnetisation
1.1153
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

ZrTe5 ZrBr4 Te

Computed at

2023-03-19 06:20:48.477822

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: agm005448781).

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 agm005448781
data_agm005448781
_cell_length_a     6.26921
_cell_length_b     6.26921
_cell_length_c     6.26921
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       174.23018
_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 0.75000 0.75000 0.75000 1.00000
  Te1 Te 0.87350 0.37550 0.37550 1.00000
  Te2 Te 0.37550 0.37550 0.87350 1.00000
  Te3 Te 0.37550 0.87350 0.37550 1.00000
  Te4 Te 0.37550 0.37550 0.37550 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
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