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Hf3RhO

Alexandria ALEX

Alex-ID: agm003716623 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Hf3RhO
Alex-ID
agm003716623
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
167.27
ų
Cell a
3.2518
Å
Cell b
7.3405
Å
Cell c
7.3405
Å
α angle
72.68
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3RhO
Hf
6.00 · 60.0%
Rh
2.00 · 20.0%
O
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2162
eV/atom
Formation energy
-1.3774
eV/atom
Corrected total energy
-98.1142
eV
Raw total energy
-96.7096
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
5.8690
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5049_spg65

Decomposition

Hf3O Hf2Rh HfO2

Computed at

2022-05-01 03:51:21.583581

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: agm003716623).

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 agm003716623
data_agm003716623
_cell_length_a     3.25177
_cell_length_b     7.34053
_cell_length_c     7.34054
_cell_angle_alpha  72.68229
_cell_angle_beta   89.99908
_cell_angle_gamma  89.99949
_cell_volume       167.27398
_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 0.86323 0.37112 0.81932 1.00000
  Hf2 Hf 0.86324 0.01719 0.67358 1.00000
  Hf3 Hf 0.86324 0.62128 0.06949 1.00000
  Hf4 Hf 0.36323 0.99807 0.05036 1.00000
  Hf5 Hf 0.86323 0.76703 0.42340 1.00000
  Hf6 Hf 0.36324 0.39022 0.44252 1.00000
  Rh1 Rh 0.36322 0.69415 0.74640 1.00000
  Rh2 Rh 0.86322 0.19416 0.24636 1.00000
  O1 O 0.36324 0.69416 0.24646 1.00000
  O2 O 0.36324 0.19416 0.74648 1.00000
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