Navigation

HEAS Data Platform · Materials Science Database

Hf6CoRh3

Alexandria ALEX

Alex-ID: agm003580809 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Hf6CoRh3
Alex-ID
agm003580809
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
393.52
ų
Cell a
6.2877
Å
Cell b
6.9131
Å
Cell c
9.0533
Å
α angle
90.00
°
β angle
89.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6CoRh3
Hf
12.00 · 60.0%
Co
2.00 · 10.0%
Rh
6.00 · 30.0%

Energy & Stability

Energy above hull
0.2655
eV/atom
Formation energy
-0.4098
eV/atom
Corrected total energy
-185.9931
eV
Raw total energy
-185.9931
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
18.7221
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_308_spg14

Decomposition

Hf4CoRh HfRh

Computed at

2022-03-28 23:16:59.106129

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: agm003580809).

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 agm003580809
data_agm003580809
_cell_length_a     6.28766
_cell_length_b     6.91307
_cell_length_c     9.05330
_cell_angle_alpha  90.00000
_cell_angle_beta   89.81682
_cell_angle_gamma  90.00000
_cell_volume       393.51814
_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 0.65671 0.15632 0.93694 1.00000
  Hf2 Hf 0.64677 0.18140 0.56364 1.00000
  Hf3 Hf 0.68651 0.44760 0.25563 1.00000
  Hf4 Hf 0.31349 0.55240 0.74437 1.00000
  Hf5 Hf 0.35323 0.81860 0.43636 1.00000
  Hf6 Hf 0.34329 0.84368 0.06306 1.00000
  Hf7 Hf 0.15671 0.34368 0.43694 1.00000
  Hf8 Hf 0.14677 0.31860 0.06364 1.00000
  Hf9 Hf 0.18651 0.05240 0.75563 1.00000
  Hf10 Hf 0.81349 0.94760 0.24437 1.00000
  Hf11 Hf 0.85323 0.68140 0.93636 1.00000
  Hf12 Hf 0.84329 0.65632 0.56306 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.56324 0.87173 0.73225 1.00000
  Rh2 Rh 0.50000 0.50000 0.00000 1.00000
  Rh3 Rh 0.43676 0.12827 0.26775 1.00000
  Rh4 Rh 0.06324 0.62827 0.23225 1.00000
  Rh5 Rh 0.00000 0.00000 0.50000 1.00000
  Rh6 Rh 0.93676 0.37173 0.76775 1.00000
Get direct link