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HfGa3Br7

Alexandria ALEX

Alex-ID: agm005953333 · Space group: Cm (#8)

Basic Information

Formula
HfGa3Br7
Alex-ID
agm005953333
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
396.97
ų
Cell a
7.5462
Å
Cell b
7.5462
Å
Cell c
7.8034
Å
α angle
71.12
°
β angle
71.12
°
γ angle
80.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfGa3Br7
Hf
1.00 · 9.1%
Ga
3.00 · 27.3%
Br
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0393
eV/atom
Formation energy
-0.9217
eV/atom
Corrected total energy
-40.8904
eV
Raw total energy
-40.8904
eV

Electronic Structure

Indirect band gap
2.3787
eV
Direct band gap
2.4160
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_121_spg12

Decomposition

GaBr Hf(GaBr3)2

Computed at

2023-08-11 22:49:28.491816

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: agm005953333).

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 agm005953333
data_agm005953333
_cell_length_a     7.54622
_cell_length_b     7.54622
_cell_length_c     7.80345
_cell_angle_alpha  71.12435
_cell_angle_beta   71.12436
_cell_angle_gamma  80.52520
_cell_volume       396.96939
_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 0.00676 0.00676 0.98032 1.00000
  Ga1 Ga 0.80581 0.23163 0.47679 1.00000
  Ga2 Ga 0.52497 0.52497 0.90668 1.00000
  Ga3 Ga 0.23163 0.80581 0.47679 1.00000
  Br1 Br 0.16721 0.16721 0.13738 1.00000
  Br2 Br 0.67831 0.06153 0.20702 1.00000
  Br3 Br 0.95538 0.33987 0.74174 1.00000
  Br4 Br 0.06153 0.67831 0.20702 1.00000
  Br5 Br 0.49395 0.49395 0.58128 1.00000
  Br6 Br 0.33987 0.95538 0.74174 1.00000
  Br7 Br 0.85959 0.85959 0.79322 1.00000
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