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Zr2Br3

Alexandria ALEX

Alex-ID: agm005406945 · Space group: R-3m (#166)

Basic Information

Formula
Zr2Br3
Alex-ID
agm005406945
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
125.72
ų
Cell a
12.5748
Å
Cell b
12.5748
Å
Cell c
12.5748
Å
α angle
15.63
°
β angle
15.63
°
γ angle
15.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Br3
Zr
2.00 · 40.0%
Br
3.00 · 60.0%

Energy & Stability

Energy above hull
0.3019
eV/atom
Formation energy
-0.8602
eV/atom
Corrected total energy
-26.4157
eV
Raw total energy
-26.4157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0919
Total magnetisation
0.8034
μB

Additional Information

Prototype ID

A2B3_74_spg166

Decomposition

ZrBr2 ZrBr

Computed at

2023-03-17 11:17:04.874645

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: agm005406945).

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 agm005406945
data_agm005406945
_cell_length_a     12.57483
_cell_length_b     12.57483
_cell_length_c     12.57483
_cell_angle_alpha  15.62627
_cell_angle_beta   15.62627
_cell_angle_gamma  15.62627
_cell_volume       125.71625
_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 0.39441 0.39441 0.39441 1.00000
  Zr2 Zr 0.60559 0.60559 0.60559 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Br2 Br 0.77918 0.77918 0.77918 1.00000
  Br3 Br 0.22082 0.22082 0.22082 1.00000
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