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Hf6Rh3O

Alexandria ALEX

Alex-ID: agm003579412 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Hf6Rh3O
Alex-ID
agm003579412
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
362.67
ų
Cell a
5.6773
Å
Cell b
7.2396
Å
Cell c
8.8318
Å
α angle
90.00
°
β angle
87.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6Rh3O
Hf
12.00 · 60.0%
Rh
6.00 · 30.0%
O
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1554
eV/atom
Formation energy
-1.0149
eV/atom
Corrected total energy
-193.7636
eV
Raw total energy
-192.3590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2866
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_308_spg14

Decomposition

Hf2Rh HfRh HfO2

Computed at

2022-03-31 23:22:53.258653

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: agm003579412).

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 agm003579412
data_agm003579412
_cell_length_a     5.67728
_cell_length_b     7.23962
_cell_length_c     8.83181
_cell_angle_alpha  90.00000
_cell_angle_beta   87.54372
_cell_angle_gamma  90.00000
_cell_volume       362.66593
_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 0.66358 0.14837 0.95312 1.00000
  Hf2 Hf 0.64876 0.22618 0.57375 1.00000
  Hf3 Hf 0.67073 0.43733 0.25876 1.00000
  Hf4 Hf 0.32927 0.56267 0.74124 1.00000
  Hf5 Hf 0.35124 0.77382 0.42625 1.00000
  Hf6 Hf 0.33642 0.85163 0.04688 1.00000
  Hf7 Hf 0.16358 0.35163 0.45312 1.00000
  Hf8 Hf 0.14876 0.27382 0.07375 1.00000
  Hf9 Hf 0.17073 0.06267 0.75876 1.00000
  Hf10 Hf 0.82927 0.93733 0.24124 1.00000
  Hf11 Hf 0.85124 0.72618 0.92625 1.00000
  Hf12 Hf 0.83642 0.64837 0.54688 1.00000
  Rh1 Rh 0.59980 0.90240 0.71516 1.00000
  Rh2 Rh 0.50000 0.50000 0.00000 1.00000
  Rh3 Rh 0.40020 0.09760 0.28484 1.00000
  Rh4 Rh 0.09980 0.59760 0.21516 1.00000
  Rh5 Rh 0.00000 0.00000 0.50000 1.00000
  Rh6 Rh 0.90020 0.40240 0.78484 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
  O2 O 0.00000 0.00000 0.00000 1.00000
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