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Zr(HBr2)2

Alexandria ALEX

Alex-ID: agm005995512 · Space group: P-1 (#2)

Basic Information

Formula
Zr(HBr2)2
Alex-ID
agm005995512
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
186.41
ų
Cell a
3.6017
Å
Cell b
8.1919
Å
Cell c
7.5021
Å
α angle
60.53
°
β angle
94.35
°
γ angle
80.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(HBr2)2
Zr
1.00 · 14.3%
H
2.00 · 28.6%
Br
4.00 · 57.1%

Energy & Stability

Energy above hull
0.4343
eV/atom
Formation energy
-0.5471
eV/atom
Corrected total energy
-25.5486
eV
Raw total energy
-25.5486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0155
eV
DOS at Fermi level
2.0046
Total magnetisation
0.7475
μB

Additional Information

Prototype ID

AB2C4_1838_spg2

Decomposition

ZrBr4 H2

Computed at

2023-07-10 05:59:37.018854

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: agm005995512).

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 agm005995512
data_agm005995512
_cell_length_a     3.60172
_cell_length_b     8.19190
_cell_length_c     7.50206
_cell_angle_alpha  60.52808
_cell_angle_beta   94.35255
_cell_angle_gamma  80.02055
_cell_volume       186.40659
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.34226 0.22648 0.56675 1.00000
  H2 H 0.65774 0.77352 0.43325 1.00000
  Br1 Br 0.15428 0.77617 0.42774 1.00000
  Br2 Br 0.84572 0.22383 0.57226 1.00000
  Br3 Br 0.59379 0.75565 0.98121 1.00000
  Br4 Br 0.40621 0.24435 0.01879 1.00000
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