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Ni6H12Rh

Alexandria ALEX

Alex-ID: agm007349946 · Space group: R-3 (#148)

Basic Information

Formula
Ni6H12Rh
Alex-ID
agm007349946
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
124.15
ų
Cell a
4.9898
Å
Cell b
4.9898
Å
Cell c
4.9898
Å
α angle
88.74
°
β angle
88.74
°
γ angle
88.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni6H12Rh
Ni
6.00 · 31.6%
H
12.00 · 63.2%
Rh
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0423
eV/atom
Formation energy
-0.0514
eV/atom
Corrected total energy
-81.9090
eV
Raw total energy
-81.9090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7559
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_27_spg166

Decomposition

Ni3H4 NiH4 H8Rh3

Computed at

2024-04-07 01:20:31

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: agm007349946).

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 agm007349946
data_agm007349946
_cell_length_a     4.98981
_cell_length_b     4.98981
_cell_length_c     4.98981
_cell_angle_alpha  88.74145
_cell_angle_beta   88.74145
_cell_angle_gamma  88.74145
_cell_volume       124.14844
_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
  Ni1 Ni 0.74464 0.90220 0.46995 1.00000
  Ni2 Ni 0.53005 0.25536 0.09780 1.00000
  Ni3 Ni 0.09780 0.53005 0.25536 1.00000
  Ni4 Ni 0.25536 0.09780 0.53005 1.00000
  Ni5 Ni 0.46995 0.74464 0.90220 1.00000
  Ni6 Ni 0.90220 0.46995 0.74464 1.00000
  H1 H 0.81327 0.57238 0.44436 1.00000
  H2 H 0.44436 0.81327 0.57238 1.00000
  H3 H 0.57238 0.44436 0.81327 1.00000
  H4 H 0.18673 0.42762 0.55564 1.00000
  H5 H 0.55564 0.18673 0.42762 1.00000
  H6 H 0.42762 0.55564 0.18673 1.00000
  H7 H 0.07309 0.87936 0.33160 1.00000
  H8 H 0.12064 0.66840 0.92691 1.00000
  H9 H 0.66840 0.92691 0.12064 1.00000
  H10 H 0.92691 0.12064 0.66840 1.00000
  H11 H 0.87936 0.33160 0.07309 1.00000
  H12 H 0.33160 0.07309 0.87936 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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