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HfBr4

Alexandria ALEX

Alex-ID: agm073290579 · Space group: P-1 (#2)

Basic Information

Formula
HfBr4
Alex-ID
agm073290579
Elements
2
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
647.79
ų
Cell a
8.3300
Å
Cell b
8.3895
Å
Cell c
11.1056
Å
α angle
91.82
°
β angle
89.64
°
γ angle
123.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfBr4
Hf
3.00 · 20.0%
Br
12.00 · 80.0%

Energy & Stability

Energy above hull
0.0121
eV/atom
Formation energy
-1.3843
eV/atom
Corrected total energy
-70.6994
eV
Raw total energy
-70.6994
eV

Electronic Structure

Indirect band gap
2.5205
eV
Direct band gap
2.5407
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_2362_spg2

Decomposition

HfBr4

Computed at

2025-01-25 14:20:02

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: agm073290579).

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 agm073290579
data_agm073290579
_cell_length_a     8.33005
_cell_length_b     8.38953
_cell_length_c     11.10558
_cell_angle_alpha  91.81742
_cell_angle_beta   89.63694
_cell_angle_gamma  123.36795
_cell_volume       647.79370
_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 0.37392 0.14966 0.27294 1.00000
  Hf2 Hf 0.62608 0.85034 0.72706 1.00000
  Hf3 Hf 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.79105 0.68154 0.75309 1.00000
  Br2 Br 0.84279 0.09987 0.92927 1.00000
  Br3 Br 0.38827 0.65273 0.92899 1.00000
  Br4 Br 0.15721 0.90013 0.07073 1.00000
  Br5 Br 0.43914 0.04698 0.77685 1.00000
  Br6 Br 0.61173 0.34727 0.07101 1.00000
  Br7 Br 0.56086 0.95302 0.22315 1.00000
  Br8 Br 0.35795 0.62627 0.58945 1.00000
  Br9 Br 0.20895 0.31846 0.24691 1.00000
  Br10 Br 0.84662 0.10458 0.58979 1.00000
  Br11 Br 0.15338 0.89542 0.41021 1.00000
  Br12 Br 0.64205 0.37373 0.41055 1.00000
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