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Hf6MgGe8

Alexandria ALEX

Alex-ID: agm072841933 · Space group: R-3 (#148)

Basic Information

Formula
Hf6MgGe8
Alex-ID
agm072841933
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
286.61
ų
Cell a
7.0180
Å
Cell b
7.0180
Å
Cell c
7.0180
Å
α angle
68.15
°
β angle
68.15
°
γ angle
68.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6MgGe8
Hf
6.00 · 40.0%
Mg
1.00 · 6.7%
Ge
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1674
eV/atom
Formation energy
-0.3976
eV/atom
Corrected total energy
-104.2174
eV
Raw total energy
-104.2174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0345
eV
DOS at Fermi level
6.4335
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_45_spg148

Decomposition

Hf5Ge4 Mg2Ge HfGe2

Computed at

2024-10-06 17:34:12.954466

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: agm072841933).

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 agm072841933
data_agm072841933
_cell_length_a     7.01804
_cell_length_b     7.01804
_cell_length_c     7.01804
_cell_angle_alpha  68.14859
_cell_angle_beta   68.14859
_cell_angle_gamma  68.14859
_cell_volume       286.61035
_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 0.84256 0.59047 0.34467 1.00000
  Hf2 Hf 0.59047 0.34467 0.84256 1.00000
  Hf3 Hf 0.34467 0.84256 0.59047 1.00000
  Hf4 Hf 0.15744 0.40953 0.65533 1.00000
  Hf5 Hf 0.40953 0.65533 0.15744 1.00000
  Hf6 Hf 0.65533 0.15744 0.40953 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.71392 0.71392 0.71392 1.00000
  Ge2 Ge 0.28608 0.28608 0.28608 1.00000
  Ge3 Ge 0.16333 0.57797 0.95470 1.00000
  Ge4 Ge 0.57797 0.95470 0.16333 1.00000
  Ge5 Ge 0.95470 0.16333 0.57797 1.00000
  Ge6 Ge 0.83667 0.42203 0.04530 1.00000
  Ge7 Ge 0.42203 0.04530 0.83667 1.00000
  Ge8 Ge 0.04530 0.83667 0.42203 1.00000
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