Navigation

HEAS Data Platform · Materials Science Database

Sc2H5Rh2

Alexandria ALEX

Alex-ID: agm007291641 · Space group: P-1 (#2)

Basic Information

Formula
Sc2H5Rh2
Alex-ID
agm007291641
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
85.18
ų
Cell a
4.9113
Å
Cell b
3.6424
Å
Cell c
4.8050
Å
α angle
89.44
°
β angle
85.30
°
γ angle
83.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2H5Rh2
Sc
2.00 · 22.2%
H
5.00 · 55.6%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1088
eV/atom
Formation energy
-0.5668
eV/atom
Corrected total energy
-48.6659
eV
Raw total energy
-48.6659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3928
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_520_spg2

Decomposition

ScH3Rh ScRh

Computed at

2024-03-05 13:08:48.539341

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: agm007291641).

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 agm007291641
data_agm007291641
_cell_length_a     4.91129
_cell_length_b     3.64240
_cell_length_c     4.80503
_cell_angle_alpha  89.43685
_cell_angle_beta   85.29657
_cell_angle_gamma  83.91328
_cell_volume       85.18406
_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
  Sc1 Sc 0.77464 0.45233 0.76586 1.00000
  Sc2 Sc 0.22536 0.54767 0.23414 1.00000
  H1 H 0.71475 0.47027 0.24319 1.00000
  H2 H 0.28525 0.52973 0.75681 1.00000
  H3 H 0.32377 0.03019 0.40451 1.00000
  H4 H 0.67623 0.96981 0.59549 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.32084 0.03892 0.77036 1.00000
  Rh2 Rh 0.67916 0.96108 0.22964 1.00000
Get direct link