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Hf6Ge8Mo

Alexandria ALEX

Alex-ID: agm072374641 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Hf6Ge8Mo
Alex-ID
agm072374641
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
278.20
ų
Cell a
6.9602
Å
Cell b
6.9602
Å
Cell c
6.9602
Å
α angle
67.85
°
β angle
67.85
°
γ angle
67.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6Ge8Mo
Hf
6.00 · 40.0%
Ge
8.00 · 53.3%
Mo
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0923
eV/atom
Formation energy
-0.4814
eV/atom
Corrected total energy
-114.7118
eV
Raw total energy
-114.7118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0365
eV
DOS at Fermi level
6.5010
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_62_spg148

Decomposition

Hf2Ge2Mo HfGe2 Hf5Ge4

Computed at

2024-10-06 07:24:34.455636

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: agm072374641).

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 agm072374641
data_agm072374641
_cell_length_a     6.96025
_cell_length_b     6.96025
_cell_length_c     6.96025
_cell_angle_alpha  67.84943
_cell_angle_beta   67.84943
_cell_angle_gamma  67.84943
_cell_volume       278.20040
_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 0.84378 0.58574 0.34872 1.00000
  Hf2 Hf 0.58574 0.34872 0.84378 1.00000
  Hf3 Hf 0.34872 0.84378 0.58574 1.00000
  Hf4 Hf 0.15622 0.41426 0.65128 1.00000
  Hf5 Hf 0.41426 0.65128 0.15622 1.00000
  Hf6 Hf 0.65128 0.15622 0.41426 1.00000
  Ge1 Ge 0.71576 0.71576 0.71576 1.00000
  Ge2 Ge 0.28424 0.28424 0.28424 1.00000
  Ge3 Ge 0.14000 0.60830 0.94754 1.00000
  Ge4 Ge 0.60830 0.94754 0.14000 1.00000
  Ge5 Ge 0.94754 0.14000 0.60830 1.00000
  Ge6 Ge 0.86000 0.39170 0.05246 1.00000
  Ge7 Ge 0.39170 0.05246 0.86000 1.00000
  Ge8 Ge 0.05246 0.86000 0.39170 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
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