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Hf(CoGe)6

Alexandria ALEX

Alex-ID: agm005244362 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
Hf(CoGe)6
Alex-ID
agm005244362
Elements
3
Sites
13
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
171.57
ų
Cell a
5.0463
Å
Cell b
5.0463
Å
Cell c
7.7797
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(CoGe)6
Hf
1.00 · 7.7%
Co
6.00 · 46.2%
Ge
6.00 · 46.2%

Energy & Stability

Energy above hull
0.0240
eV/atom
Formation energy
-0.3093
eV/atom
Corrected total energy
-84.4218
eV
Raw total energy
-84.4218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0767
eV
DOS at Fermi level
6.6178
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C6_4_spg191

Decomposition

Co5Ge7 Hf4Co7Ge6 CoGe

Computed at

2023-05-06 12:49:36.380039

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: agm005244362).

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 agm005244362
data_agm005244362
_cell_length_a     5.04628
_cell_length_b     5.04628
_cell_length_c     7.77971
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       171.56825
_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 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.50000 0.75079 1.00000
  Co2 Co 0.50000 0.00000 0.75079 1.00000
  Co3 Co 0.00000 0.50000 0.75079 1.00000
  Co4 Co 0.50000 0.50000 0.24921 1.00000
  Co5 Co 0.50000 0.00000 0.24921 1.00000
  Co6 Co 0.00000 0.50000 0.24921 1.00000
  Ge1 Ge 0.66667 0.33333 0.00000 1.00000
  Ge2 Ge 0.33333 0.66667 0.00000 1.00000
  Ge3 Ge 0.66667 0.33333 0.50000 1.00000
  Ge4 Ge 0.33333 0.66667 0.50000 1.00000
  Ge5 Ge 0.00000 0.00000 0.66006 1.00000
  Ge6 Ge 0.00000 0.00000 0.33994 1.00000
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