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HfScRh6

Alexandria ALEX

Alex-ID: agm005803490 · Space group: C2/m (#12)

Basic Information

Formula
HfScRh6
Alex-ID
agm005803490
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
253.19
ų
Cell a
6.6058
Å
Cell b
6.6058
Å
Cell c
9.2102
Å
α angle
112.25
°
β angle
133.61
°
γ angle
60.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfScRh6
Hf
2.00 · 12.5%
Sc
2.00 · 12.5%
Rh
12.00 · 75.0%

Energy & Stability

Energy above hull
0.1937
eV/atom
Formation energy
-0.4929
eV/atom
Corrected total energy
-128.6741
eV
Raw total energy
-128.6741
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
16.6681
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_872_spg12

Decomposition

HfScRh6

Computed at

2023-07-25 03:03:20.216988

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: agm005803490).

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 agm005803490
data_agm005803490
_cell_length_a     6.60583
_cell_length_b     6.60583
_cell_length_c     9.21019
_cell_angle_alpha  112.24900
_cell_angle_beta   133.61236
_cell_angle_gamma  60.68382
_cell_volume       253.18917
_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 0.50000 1.00000
  Hf2 Hf 0.50000 0.50000 0.50000 1.00000
  Sc1 Sc 0.00000 0.50000 0.00000 1.00000
  Sc2 Sc 0.50000 0.00000 0.00000 1.00000
  Rh1 Rh 0.16426 0.79315 0.95740 1.00000
  Rh2 Rh 0.83574 0.20685 0.04260 1.00000
  Rh3 Rh 0.83828 0.70597 0.54426 1.00000
  Rh4 Rh 0.16172 0.29403 0.45574 1.00000
  Rh5 Rh 0.79228 0.15024 0.71298 1.00000
  Rh6 Rh 0.20772 0.84976 0.28702 1.00000
  Rh7 Rh 0.56274 0.92070 0.71298 1.00000
  Rh8 Rh 0.43726 0.07930 0.28702 1.00000
  Rh9 Rh 0.79520 0.65117 0.21557 1.00000
  Rh10 Rh 0.20480 0.34883 0.78443 1.00000
  Rh11 Rh 0.43559 0.57962 0.78443 1.00000
  Rh12 Rh 0.56441 0.42038 0.21557 1.00000
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