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Hf2H6Rh

Alexandria ALEX

Alex-ID: agm006551008 · Space group: P-1 (#2)

Basic Information

Formula
Hf2H6Rh
Alex-ID
agm006551008
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
77.93
ų
Cell a
5.0699
Å
Cell b
3.7783
Å
Cell c
5.0459
Å
α angle
90.93
°
β angle
114.39
°
γ angle
114.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2H6Rh
Hf
2.00 · 22.2%
H
6.00 · 66.7%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1194
eV/atom
Formation energy
-0.3695
eV/atom
Corrected total energy
-50.0225
eV
Raw total energy
-50.0225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3071
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_330_spg2

Decomposition

Hf4H15 HfH2 HfHRh3

Computed at

2025-05-27 04:48:30

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: agm006551008).

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 agm006551008
data_agm006551008
_cell_length_a     5.06990
_cell_length_b     3.77828
_cell_length_c     5.04590
_cell_angle_alpha  90.93258
_cell_angle_beta   114.38507
_cell_angle_gamma  114.62890
_cell_volume       77.92738
_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 0.42840 0.69945 0.20787 1.00000
  Hf2 Hf 0.57160 0.30055 0.79213 1.00000
  H1 H 0.78563 0.70428 0.58784 1.00000
  H2 H 0.99735 0.67627 0.18981 1.00000
  H3 H 0.00265 0.32373 0.81019 1.00000
  H4 H 0.34336 0.14953 0.04397 1.00000
  H5 H 0.65664 0.85047 0.95603 1.00000
  H6 H 0.21437 0.29572 0.41216 1.00000
  Rh1 Rh 0.00000 0.50000 0.50000 1.00000
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