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Hf(HBr2)2

Alexandria ALEX

Alex-ID: agm005995504 · Space group: C2/m (#12)

Basic Information

Formula
Hf(HBr2)2
Alex-ID
agm005995504
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
195.07
ų
Cell a
4.0846
Å
Cell b
7.9151
Å
Cell c
7.4721
Å
α angle
121.51
°
β angle
105.86
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.4699
eV/atom
Formation energy
-0.5275
eV/atom
Corrected total energy
-26.8170
eV
Raw total energy
-26.8170
eV

Electronic Structure

Indirect band gap
0.6581
eV
Direct band gap
0.6834
eV
DOS at Fermi level
-0.0898
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1845_spg12

Decomposition

HfBr4 H2

Computed at

2023-07-10 06:01:21.837430

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: agm005995504).

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 agm005995504
data_agm005995504
_cell_length_a     4.08464
_cell_length_b     7.91509
_cell_length_c     7.47208
_cell_angle_alpha  121.51482
_cell_angle_beta   105.86232
_cell_angle_gamma  90.00000
_cell_volume       195.07141
_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
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  H1 H 0.14161 0.24487 0.28322 1.00000
  H2 H 0.85839 0.75513 0.71678 1.00000
  Br1 Br 0.07902 0.39433 0.15805 1.00000
  Br2 Br 0.92098 0.60567 0.84195 1.00000
  Br3 Br 0.36552 0.97188 0.73103 1.00000
  Br4 Br 0.63448 0.02812 0.26897 1.00000
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