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NiH8Rh4Se

Alexandria ALEX

Alex-ID: agm007012401 · Space group: R3m (#160)

Basic Information

Formula
NiH8Rh4Se
Alex-ID
agm007012401
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
123.81
ų
Cell a
5.5874
Å
Cell b
5.5874
Å
Cell c
5.5874
Å
α angle
60.17
°
β angle
60.17
°
γ angle
60.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiH8Rh4Se
Ni
1.00 · 7.1%
H
8.00 · 57.1%
Rh
4.00 · 28.6%
Se
1.00 · 7.1%

Energy & Stability

Energy above hull
0.1879
eV/atom
Formation energy
0.0551
eV/atom
Corrected total energy
-63.8273
eV
Raw total energy
-63.8273
eV

Electronic Structure

Indirect band gap
0.1500
eV
Direct band gap
0.1959
eV
DOS at Fermi level
4.2350
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_89_spg160

Decomposition

Rh2Se3 H8Rh3 NiH Rh

Computed at

2024-06-24 12:05:21.071630

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: agm007012401).

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 agm007012401
data_agm007012401
_cell_length_a     5.58735
_cell_length_b     5.58735
_cell_length_c     5.58735
_cell_angle_alpha  60.16973
_cell_angle_beta   60.16973
_cell_angle_gamma  60.16973
_cell_volume       123.81395
_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 0.01190 0.01190 0.01190 1.00000
  H1 H 0.80970 0.16298 0.80970 1.00000
  H2 H 0.16298 0.80970 0.80970 1.00000
  H3 H 0.80970 0.80970 0.16298 1.00000
  H4 H 0.77643 0.77643 0.77643 1.00000
  H5 H 0.22353 0.77441 0.22353 1.00000
  H6 H 0.77441 0.22353 0.22353 1.00000
  H7 H 0.22353 0.22353 0.77441 1.00000
  H8 H 0.24360 0.24360 0.24360 1.00000
  Rh1 Rh 0.38413 0.38413 0.38413 1.00000
  Rh2 Rh 0.00851 0.50995 0.00851 1.00000
  Rh3 Rh 0.50995 0.00851 0.00851 1.00000
  Rh4 Rh 0.00851 0.00851 0.50995 1.00000
  Se1 Se 0.55314 0.55314 0.55314 1.00000
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