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NiH7Rh2

Alexandria ALEX

Alex-ID: agm006200714 · Space group: P1 (#1)

Basic Information

Formula
NiH7Rh2
Alex-ID
agm006200714
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
68.56
ų
Cell a
4.0634
Å
Cell b
5.0754
Å
Cell c
5.0460
Å
α angle
133.00
°
β angle
65.65
°
γ angle
112.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiH7Rh2
H
7.00 · 70.0%
Rh
2.00 · 20.0%
Ni
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0309
eV/atom
Formation energy
-0.0658
eV/atom
Corrected total energy
-43.8229
eV
Raw total energy
-43.8229
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0138
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_835_spg1

Decomposition

Ni3H4 NiH4 H8Rh3

Computed at

2023-11-25 01:56:41

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: agm006200714).

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 agm006200714
data_agm006200714
_cell_length_a     4.06344
_cell_length_b     5.07538
_cell_length_c     5.04605
_cell_angle_alpha  132.99894
_cell_angle_beta   65.64839
_cell_angle_gamma  112.37985
_cell_volume       68.56170
_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
  H1 H 0.44610 0.68264 0.70520 1.00000
  H2 H 0.97521 0.70029 0.68646 1.00000
  H3 H 0.20258 0.45931 0.97246 1.00000
  H4 H 0.95006 0.20211 0.22797 1.00000
  H5 H 0.72759 0.93937 0.45677 1.00000
  H6 H 0.44903 0.20209 0.22420 1.00000
  H7 H 0.72588 0.42642 0.94112 1.00000
  Rh1 Rh 0.33781 0.07674 0.84655 1.00000
  Rh2 Rh 0.59545 0.80934 0.07660 1.00000
  Ni1 Ni 0.82270 0.55908 0.33084 1.00000
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