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HfBrCl

Alexandria ALEX

Alex-ID: agm002054580 · Space group: Pm (#6)

Basic Information

Formula
HfBrCl
Alex-ID
agm002054580
Elements
3
Sites
6
Space group
Pm (#6)
Crystal system
monoclinic
Volume
155.30
ų
Cell a
5.9061
Å
Cell b
3.4230
Å
Cell c
7.8776
Å
α angle
90.00
°
β angle
102.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfBrCl
Hf
2.00 · 33.3%
Br
2.00 · 33.3%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0713
eV/atom
Formation energy
-1.5216
eV/atom
Corrected total energy
-34.8899
eV
Raw total energy
-34.8899
eV

Electronic Structure

Indirect band gap
0.7702
eV
Direct band gap
0.8516
eV
DOS at Fermi level
-0.0255
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_4664_spg6

Decomposition

HfBr4 HfCl4 HfCl

Computed at

2021-10-23 02:26:01

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: agm002054580).

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 agm002054580
data_agm002054580
_cell_length_a     5.90613
_cell_length_b     3.42299
_cell_length_c     7.87759
_cell_angle_alpha  90.00000
_cell_angle_beta   102.79320
_cell_angle_gamma  90.00000
_cell_volume       155.30483
_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 0.20852 0.50000 0.00464 1.00000
  Hf2 Hf 0.70826 0.00000 0.00400 1.00000
  Br1 Br 0.11521 0.00000 0.25084 1.00000
  Br2 Br 0.46965 0.50000 0.75775 1.00000
  Cl1 Cl 0.97668 0.00000 0.78581 1.00000
  Cl2 Cl 0.60586 0.50000 0.22288 1.00000
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