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Sc2H8Rh3

Alexandria ALEX

Alex-ID: agm006350004 · Space group: C2/m (#12)

Basic Information

Formula
Sc2H8Rh3
Alex-ID
agm006350004
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
114.26
ų
Cell a
5.2546
Å
Cell b
5.2546
Å
Cell c
4.9161
Å
α angle
72.94
°
β angle
72.94
°
γ angle
63.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2H8Rh3
Sc
2.00 · 15.4%
H
8.00 · 61.5%
Rh
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1081
eV/atom
Formation energy
-0.4155
eV/atom
Corrected total energy
-66.0370
eV
Raw total energy
-66.0370
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6045
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_287_spg12

Decomposition

ScH11Rh5 ScH3Rh

Computed at

2024-02-25 04:23:37

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: agm006350004).

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 agm006350004
data_agm006350004
_cell_length_a     5.25458
_cell_length_b     5.25458
_cell_length_c     4.91611
_cell_angle_alpha  72.94282
_cell_angle_beta   72.94282
_cell_angle_gamma  63.76878
_cell_volume       114.26250
_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 0.29990 0.29990 0.18639 1.00000
  Sc2 Sc 0.70010 0.70010 0.81361 1.00000
  H1 H 0.63370 0.63370 0.44122 1.00000
  H2 H 0.36630 0.36630 0.55878 1.00000
  H3 H 0.11092 0.11092 0.61337 1.00000
  H4 H 0.88908 0.88908 0.38663 1.00000
  H5 H 0.10086 0.67237 0.88619 1.00000
  H6 H 0.67237 0.10086 0.88619 1.00000
  H7 H 0.32763 0.89914 0.11381 1.00000
  H8 H 0.89914 0.32763 0.11381 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.74598 0.25402 0.50000 1.00000
  Rh3 Rh 0.25402 0.74598 0.50000 1.00000
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