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HfPaRh6

Alexandria ALEX

Alex-ID: agm005774550 · Space group: C2/m (#12)

Basic Information

Formula
HfPaRh6
Alex-ID
agm005774550
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
266.47
ų
Cell a
6.5659
Å
Cell b
6.5659
Å
Cell c
9.4453
Å
α angle
69.16
°
β angle
69.16
°
γ angle
116.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfPaRh6
Hf
2.00 · 12.5%
Pa
2.00 · 12.5%
Rh
12.00 · 75.0%

Energy & Stability

Energy above hull
0.2971
eV/atom
Formation energy
-0.5339
eV/atom
Corrected total energy
-135.6645
eV
Raw total energy
-135.6645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0175
eV
DOS at Fermi level
19.4564
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_872_spg12

Decomposition

HfPaRh6

Computed at

2023-07-30 16:41:07.642866

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: agm005774550).

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 agm005774550
data_agm005774550
_cell_length_a     6.56588
_cell_length_b     6.56588
_cell_length_c     9.44533
_cell_angle_alpha  69.16360
_cell_angle_beta   69.16360
_cell_angle_gamma  116.87402
_cell_volume       266.46824
_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 0.50000 0.50000 1.00000
  Hf2 Hf 0.50000 0.00000 0.50000 1.00000
  Pa1 Pa 0.00000 0.50000 0.00000 1.00000
  Pa2 Pa 0.50000 0.00000 0.00000 1.00000
  Rh1 Rh 0.83898 0.83898 0.95510 1.00000
  Rh2 Rh 0.16102 0.16102 0.04490 1.00000
  Rh3 Rh 0.14984 0.14984 0.55310 1.00000
  Rh4 Rh 0.85016 0.85016 0.44690 1.00000
  Rh5 Rh 0.20065 0.43798 0.71196 1.00000
  Rh6 Rh 0.79935 0.56202 0.28804 1.00000
  Rh7 Rh 0.43798 0.20065 0.71196 1.00000
  Rh8 Rh 0.56202 0.79935 0.28804 1.00000
  Rh9 Rh 0.20577 0.44474 0.22058 1.00000
  Rh10 Rh 0.79423 0.55526 0.77942 1.00000
  Rh11 Rh 0.55526 0.79423 0.77942 1.00000
  Rh12 Rh 0.44474 0.20577 0.22058 1.00000
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