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HfBr3

Alexandria ALEX

Alex-ID: agm002201458 · Space group: C2/m (#12)

Basic Information

Formula
HfBr3
Alex-ID
agm002201458
Elements
2
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
265.02
ų
Cell a
6.4863
Å
Cell b
6.4867
Å
Cell c
7.3736
Å
α angle
97.95
°
β angle
97.97
°
γ angle
117.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfBr3
Hf
2.00 · 25.0%
Br
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0531
eV/atom
Formation energy
-1.2672
eV/atom
Corrected total energy
-40.0817
eV
Raw total energy
-40.0817
eV

Electronic Structure

Indirect band gap
0.2925
eV
Direct band gap
0.5197
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_33_spg12

Decomposition

HfBr HfBr4

Computed at

2018-07-01 09:05:42

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: agm002201458).

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 agm002201458
data_agm002201458
_cell_length_a     6.48627
_cell_length_b     6.48666
_cell_length_c     7.37364
_cell_angle_alpha  97.95466
_cell_angle_beta   97.96842
_cell_angle_gamma  117.56534
_cell_volume       265.02044
_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 0.86076 0.13921 0.00001 1.00000
  Hf2 Hf 0.13924 0.86079 0.99999 1.00000
  Br1 Br 0.91998 0.57021 0.21179 1.00000
  Br2 Br 0.57025 0.91997 0.21177 1.00000
  Br3 Br 0.76399 0.76402 0.74220 1.00000
  Br4 Br 0.23601 0.23598 0.25780 1.00000
  Br5 Br 0.42975 0.08003 0.78823 1.00000
  Br6 Br 0.08002 0.42979 0.78821 1.00000
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