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LiSc(H4Rh)2

Alexandria ALEX

Alex-ID: agm007744570 · Space group: C2 (#5)

Basic Information

Formula
LiSc(H4Rh)2
Alex-ID
agm007744570
Elements
4
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
96.46
ų
Cell a
4.7213
Å
Cell b
4.7213
Å
Cell c
4.7261
Å
α angle
78.43
°
β angle
78.43
°
γ angle
70.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSc(H4Rh)2
Li
1.00 · 8.3%
Sc
1.00 · 8.3%
H
8.00 · 66.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1027
eV/atom
Formation energy
-0.3488
eV/atom
Corrected total energy
-53.0523
eV
Raw total energy
-53.0523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2258
eV
DOS at Fermi level
0.3492
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_305_spg12

Decomposition

ScH6Rh LiH3Rh ScH3Rh

Computed at

2024-02-07 14:37:44

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: agm007744570).

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 agm007744570
data_agm007744570
_cell_length_a     4.72127
_cell_length_b     4.72127
_cell_length_c     4.72609
_cell_angle_alpha  78.43476
_cell_angle_beta   78.43476
_cell_angle_gamma  70.84927
_cell_volume       96.45738
_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
  Li1 Li 0.91376 0.08624 0.00000 1.00000
  Sc1 Sc 0.30388 0.69612 0.50000 1.00000
  H1 H 0.83562 0.86157 0.59027 1.00000
  H2 H 0.06400 0.39733 0.81581 1.00000
  H3 H 0.13843 0.16438 0.40973 1.00000
  H4 H 0.38974 0.96862 0.85589 1.00000
  H5 H 0.60267 0.93600 0.18419 1.00000
  H6 H 0.57789 0.41808 0.79046 1.00000
  H7 H 0.58192 0.42211 0.20954 1.00000
  H8 H 0.03138 0.61026 0.14411 1.00000
  Rh1 Rh 0.72020 0.67829 0.91255 1.00000
  Rh2 Rh 0.32171 0.27980 0.08745 1.00000
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