Navigation

HEAS Data Platform · Materials Science Database

SrNi2H8Rh

Alexandria ALEX

Alex-ID: agm007406036 · Space group: P-1 (#2)

Basic Information

Formula
SrNi2H8Rh
Alex-ID
agm007406036
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
108.47
ų
Cell a
4.7083
Å
Cell b
4.4546
Å
Cell c
5.4064
Å
α angle
94.34
°
β angle
97.60
°
γ angle
103.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrNi2H8Rh
Sr
1.00 · 8.3%
Ni
2.00 · 16.7%
H
8.00 · 66.7%
Rh
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0685
eV/atom
Formation energy
-0.2668
eV/atom
Corrected total energy
-49.7280
eV
Raw total energy
-49.7280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7174
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_351_spg12

Decomposition

NiH4 Sr3(H6Rh)2 Ni3H4 H8Rh3

Computed at

2024-03-16 05:18:02.222051

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: agm007406036).

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 agm007406036
data_agm007406036
_cell_length_a     4.70826
_cell_length_b     4.45462
_cell_length_c     5.40644
_cell_angle_alpha  94.34037
_cell_angle_beta   97.60366
_cell_angle_gamma  103.79626
_cell_volume       108.47290
_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
  Sr1 Sr 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.54307 0.24924 0.88559 1.00000
  Ni2 Ni 0.45693 0.75076 0.11441 1.00000
  H1 H 0.22894 0.90625 0.24786 1.00000
  H2 H 0.48061 0.36848 0.63038 1.00000
  H3 H 0.77106 0.09375 0.75214 1.00000
  H4 H 0.73578 0.62808 0.99290 1.00000
  H5 H 0.26422 0.37192 0.00710 1.00000
  H6 H 0.28534 0.89276 0.86052 1.00000
  H7 H 0.71466 0.10724 0.13948 1.00000
  H8 H 0.51939 0.63152 0.36962 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
Get direct link