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HfGa2(BrCl2)2

Alexandria ALEX

Alex-ID: agm004565239 · Space group: C2/m (#12)

Basic Information

Formula
HfGa2(BrCl2)2
Alex-ID
agm004565239
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
299.75
ų
Cell a
7.0744
Å
Cell b
7.2688
Å
Cell c
7.2688
Å
α angle
58.81
°
β angle
72.34
°
γ angle
72.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfGa2(BrCl2)2
Hf
1.00 · 11.1%
Ga
2.00 · 22.2%
Br
2.00 · 22.2%
Cl
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0295
eV/atom
Formation energy
-1.5075
eV/atom
Corrected total energy
-37.9403
eV
Raw total energy
-37.9403
eV

Electronic Structure

Indirect band gap
3.0269
eV
Direct band gap
3.1787
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_204_spg12

Decomposition

GaBr HfCl4

Computed at

2022-06-19 12:11:45.024898

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: agm004565239).

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 agm004565239
data_agm004565239
_cell_length_a     7.07440
_cell_length_b     7.26881
_cell_length_c     7.26881
_cell_angle_alpha  58.81197
_cell_angle_beta   72.34426
_cell_angle_gamma  72.34426
_cell_volume       299.75412
_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 0.50000 0.00000 0.00000 1.00000
  Ga1 Ga 0.28850 0.74898 0.74898 1.00000
  Ga2 Ga 0.71150 0.25102 0.25102 1.00000
  Br1 Br 0.18087 0.18529 0.18529 1.00000
  Br2 Br 0.81913 0.81471 0.81471 1.00000
  Cl1 Cl 0.34561 0.67604 0.15652 1.00000
  Cl2 Cl 0.65439 0.84348 0.32396 1.00000
  Cl3 Cl 0.65439 0.32396 0.84348 1.00000
  Cl4 Cl 0.34561 0.15652 0.67604 1.00000
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