Navigation

HEAS Data Platform · Materials Science Database

ZrBr2

Alexandria ALEX

Alex-ID: agm010135699 · Space group: P-1 (#2)

Basic Information

Formula
ZrBr2
Alex-ID
agm010135699
Elements
2
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
184.50
ų
Cell a
3.5028
Å
Cell b
6.5103
Å
Cell c
8.2751
Å
α angle
80.28
°
β angle
82.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrBr2
Zr
2.00 · 33.3%
Br
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-1.2738
eV/atom
Corrected total energy
-31.4303
eV
Raw total energy
-31.4303
eV

Electronic Structure

Indirect band gap
0.6188
eV
Direct band gap
0.6442
eV
DOS at Fermi level
-0.1859
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_811_spg11

Decomposition

ZrBr2

Computed at

2025-04-15 16:38:30

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: agm010135699).

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 agm010135699
data_agm010135699
_cell_length_a     3.50284
_cell_length_b     6.51027
_cell_length_c     8.27512
_cell_angle_alpha  80.28388
_cell_angle_beta   82.81974
_cell_angle_gamma  90.00484
_cell_volume       184.50035
_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 0.74849 0.19425 0.50575 1.00000
  Zr2 Zr 0.25151 0.80575 0.49425 1.00000
  Br1 Br 0.69229 0.53476 0.69396 1.00000
  Br2 Br 0.30771 0.46524 0.30604 1.00000
  Br3 Br 0.82476 0.97526 0.24651 1.00000
  Br4 Br 0.17524 0.02474 0.75349 1.00000
Get direct link