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Hf6Zn2Ga

Alexandria ALEX

Alex-ID: agm012904041 · Space group: Fmmm (#69)

Basic Information

Formula
Hf6Zn2Ga
Alex-ID
agm012904041
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
179.33
ų
Cell a
8.9104
Å
Cell b
7.3441
Å
Cell c
6.0166
Å
α angle
83.02
°
β angle
54.90
°
γ angle
42.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6Zn2Ga
Hf
6.00 · 66.7%
Zn
2.00 · 22.2%
Ga
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0225
eV/atom
Formation energy
-0.2263
eV/atom
Corrected total energy
-67.3426
eV
Raw total energy
-67.3426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9582
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_299_spg2

Decomposition

Hf2Ga Hf2Zn

Computed at

2025-04-01 23:38:03

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: agm012904041).

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 agm012904041
data_agm012904041
_cell_length_a     8.91044
_cell_length_b     7.34407
_cell_length_c     6.01665
_cell_angle_alpha  83.01998
_cell_angle_beta   54.89515
_cell_angle_gamma  42.08487
_cell_volume       179.33255
_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 0.50803 0.82654 0.17346 1.00000
  Hf2 Hf 0.17346 0.49197 0.50803 1.00000
  Hf3 Hf 0.82654 0.50803 0.49197 1.00000
  Hf4 Hf 0.15852 0.84148 0.15852 1.00000
  Hf5 Hf 0.84148 0.15852 0.84148 1.00000
  Hf6 Hf 0.49197 0.17346 0.82654 1.00000
  Zn1 Zn 0.16961 0.16961 0.83039 1.00000
  Zn2 Zn 0.83039 0.83039 0.16961 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
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