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Zr2Br3

Alexandria ALEX

Alex-ID: agm002201547 · Space group: C2/m (#12)

Basic Information

Formula
Zr2Br3
Alex-ID
agm002201547
Elements
2
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
283.56
ų
Cell a
3.5144
Å
Cell b
9.0493
Å
Cell c
9.6286
Å
α angle
72.25
°
β angle
79.48
°
γ angle
78.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Br3
Br
6.00 · 60.0%
Zr
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1617
eV/atom
Formation energy
-1.0003
eV/atom
Corrected total energy
-54.2329
eV
Raw total energy
-54.2329
eV

Electronic Structure

Indirect band gap
0.2576
eV
Direct band gap
0.3434
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_158_spg12

Decomposition

ZrBr2 ZrBr

Computed at

2018-07-09 12:01:05

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: agm002201547).

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 agm002201547
data_agm002201547
_cell_length_a     3.51436
_cell_length_b     9.04926
_cell_length_c     9.62855
_cell_angle_alpha  72.25458
_cell_angle_beta   79.48495
_cell_angle_gamma  78.77065
_cell_volume       283.56170
_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
  Br1 Br 0.03515 0.65599 0.27449 1.00000
  Br2 Br 0.96485 0.34401 0.72551 1.00000
  Br3 Br 0.19420 0.72336 0.88899 1.00000
  Br4 Br 0.80580 0.27664 0.11101 1.00000
  Br5 Br 0.67269 0.17287 0.48123 1.00000
  Br6 Br 0.32731 0.82713 0.51877 1.00000
  Zr1 Zr 0.87619 0.96442 0.28336 1.00000
  Zr2 Zr 0.12381 0.03558 0.71664 1.00000
  Zr3 Zr 0.55201 0.83030 0.06600 1.00000
  Zr4 Zr 0.44799 0.16970 0.93400 1.00000
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