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HfGa2(Cl2F)2

Alexandria ALEX

Alex-ID: agm004565660 · Space group: C2/m (#12)

Basic Information

Formula
HfGa2(Cl2F)2
Alex-ID
agm004565660
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
257.16
ų
Cell a
5.6753
Å
Cell b
7.2443
Å
Cell c
7.2443
Å
α angle
62.10
°
β angle
79.46
°
γ angle
79.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfGa2(Cl2F)2
Hf
1.00 · 11.1%
Ga
2.00 · 22.2%
Cl
4.00 · 44.4%
F
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0461
eV/atom
Formation energy
-2.2266
eV/atom
Corrected total energy
-43.9083
eV
Raw total energy
-43.9083
eV

Electronic Structure

Indirect band gap
3.5214
eV
Direct band gap
3.5214
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_242_spg12

Decomposition

Hf(GaCl3)2 GaCl2 HfF4 Ga

Computed at

2022-06-19 13:45:26.460186

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: agm004565660).

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 agm004565660
data_agm004565660
_cell_length_a     5.67534
_cell_length_b     7.24428
_cell_length_c     7.24428
_cell_angle_alpha  62.10127
_cell_angle_beta   79.46308
_cell_angle_gamma  79.46308
_cell_volume       257.15658
_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 0.16978 0.75739 0.75739 1.00000
  Ga2 Ga 0.83022 0.24261 0.24261 1.00000
  Cl1 Cl 0.32688 0.66561 0.12934 1.00000
  Cl2 Cl 0.67312 0.87066 0.33439 1.00000
  Cl3 Cl 0.67312 0.33439 0.87066 1.00000
  Cl4 Cl 0.32688 0.12934 0.66561 1.00000
  F1 F 0.19972 0.11776 0.11776 1.00000
  F2 F 0.80028 0.88224 0.88224 1.00000
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