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LiCuH3Rh

Alexandria ALEX

Alex-ID: agm007009237 · Space group: P2_1/m (#11)

Basic Information

Formula
LiCuH3Rh
Alex-ID
agm007009237
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
97.21
ų
Cell a
2.8415
Å
Cell b
5.1287
Å
Cell c
6.7573
Å
α angle
80.82
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCuH3Rh
Li
2.00 · 16.7%
Cu
2.00 · 16.7%
H
6.00 · 50.0%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2322
eV/atom
Formation energy
-0.1115
eV/atom
Corrected total energy
-47.6270
eV
Raw total energy
-47.6270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
3.9769
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_378_spg11

Decomposition

LiH3Rh Cu

Computed at

2024-01-27 12:42:40.155044

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: agm007009237).

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 agm007009237
data_agm007009237
_cell_length_a     2.84151
_cell_length_b     5.12867
_cell_length_c     6.75733
_cell_angle_alpha  80.81892
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       97.21406
_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 0.75000 0.92832 0.81440 1.00000
  Li2 Li 0.25000 0.07168 0.18560 1.00000
  Cu1 Cu 0.25000 0.57101 0.15133 1.00000
  Cu2 Cu 0.75000 0.42899 0.84867 1.00000
  H1 H 0.25000 0.89005 0.57978 1.00000
  H2 H 0.75000 0.78695 0.20554 1.00000
  H3 H 0.75000 0.33866 0.09936 1.00000
  H4 H 0.75000 0.10995 0.42022 1.00000
  H5 H 0.25000 0.66134 0.90064 1.00000
  H6 H 0.25000 0.21305 0.79446 1.00000
  Rh1 Rh 0.25000 0.25812 0.53743 1.00000
  Rh2 Rh 0.75000 0.74188 0.46257 1.00000
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