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Hf12CoRh6

Alexandria ALEX

Alex-ID: agm003692995 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Hf12CoRh6
Alex-ID
agm003692995
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
416.28
ų
Cell a
7.5858
Å
Cell b
7.5858
Å
Cell c
7.5858
Å
α angle
99.49
°
β angle
99.49
°
γ angle
99.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf12CoRh6
Hf
12.00 · 63.2%
Co
1.00 · 5.3%
Rh
6.00 · 31.6%

Energy & Stability

Energy above hull
0.3175
eV/atom
Formation energy
-0.3374
eV/atom
Corrected total energy
-177.0845
eV
Raw total energy
-177.0845
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.1619
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_37_spg148

Decomposition

Hf2Rh Hf4CoRh HfRh

Computed at

2022-04-28 08:38:36.724100

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: agm003692995).

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 agm003692995
data_agm003692995
_cell_length_a     7.58579
_cell_length_b     7.58579
_cell_length_c     7.58579
_cell_angle_alpha  99.49345
_cell_angle_beta   99.49345
_cell_angle_gamma  99.49345
_cell_volume       416.27771
_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 0.82455 0.57282 0.41400 1.00000
  Hf2 Hf 0.41400 0.82455 0.57282 1.00000
  Hf3 Hf 0.57282 0.41400 0.82455 1.00000
  Hf4 Hf 0.17545 0.42718 0.58600 1.00000
  Hf5 Hf 0.58600 0.17545 0.42718 1.00000
  Hf6 Hf 0.42718 0.58600 0.17545 1.00000
  Hf7 Hf 0.06534 0.95201 0.31514 1.00000
  Hf8 Hf 0.04799 0.68486 0.93466 1.00000
  Hf9 Hf 0.68486 0.93466 0.04799 1.00000
  Hf10 Hf 0.93466 0.04799 0.68486 1.00000
  Hf11 Hf 0.95201 0.31514 0.06534 1.00000
  Hf12 Hf 0.31514 0.06534 0.95201 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.69600 0.86386 0.38418 1.00000
  Rh2 Rh 0.61582 0.30400 0.13614 1.00000
  Rh3 Rh 0.13614 0.61582 0.30400 1.00000
  Rh4 Rh 0.30400 0.13614 0.61582 1.00000
  Rh5 Rh 0.38418 0.69600 0.86386 1.00000
  Rh6 Rh 0.86386 0.38418 0.69600 1.00000
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