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ZrBr2

Alexandria ALEX

Alex-ID: agm005457459 · Space group: C2/m (#12)

Basic Information

Formula
ZrBr2
Alex-ID
agm005457459
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
165.64
ų
Cell a
8.1662
Å
Cell b
8.1662
Å
Cell c
6.5390
Å
α angle
65.74
°
β angle
65.74
°
γ angle
24.75
°

Composition

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

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-1.2708
eV/atom
Corrected total energy
-31.4123
eV
Raw total energy
-31.4123
eV

Electronic Structure

Indirect band gap
0.4808
eV
Direct band gap
0.5372
eV
DOS at Fermi level
-0.1148
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1761_spg12

Decomposition

ZrBr2

Computed at

2023-03-19 06:44:06.716518

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: agm005457459).

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 agm005457459
data_agm005457459
_cell_length_a     8.16616
_cell_length_b     8.16616
_cell_length_c     6.53900
_cell_angle_alpha  65.73553
_cell_angle_beta   65.73553
_cell_angle_gamma  24.75416
_cell_volume       165.64315
_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 0.75336 0.75336 0.19166 1.00000
  Zr2 Zr 0.24664 0.24664 0.80834 1.00000
  Br1 Br 0.39146 0.39146 0.93192 1.00000
  Br2 Br 0.14234 0.14234 0.53448 1.00000
  Br3 Br 0.85766 0.85766 0.46552 1.00000
  Br4 Br 0.60854 0.60854 0.06808 1.00000
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