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LiV(H3Rh)2

Alexandria ALEX

Alex-ID: agm007463028 · Space group: C2/c (#15)

Basic Information

Formula
LiV(H3Rh)2
Alex-ID
agm007463028
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
168.14
ų
Cell a
4.7100
Å
Cell b
4.7100
Å
Cell c
8.5359
Å
α angle
108.79
°
β angle
108.79
°
γ angle
76.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiV(H3Rh)2
Li
2.00 · 10.0%
V
2.00 · 10.0%
H
12.00 · 60.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1104
eV/atom
Formation energy
-0.2162
eV/atom
Corrected total energy
-94.6716
eV
Raw total energy
-94.6716
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0516
eV
DOS at Fermi level
4.5131
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_978_spg15

Decomposition

V2HRh6 LiH3Rh VH2 H8Rh3

Computed at

2024-03-26 06:30:06.974891

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: agm007463028).

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 agm007463028
data_agm007463028
_cell_length_a     4.71002
_cell_length_b     4.71002
_cell_length_c     8.53589
_cell_angle_alpha  108.78729
_cell_angle_beta   108.78729
_cell_angle_gamma  76.94266
_cell_volume       168.13674
_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 0.37517 0.62483 0.25000 1.00000
  Li2 Li 0.62483 0.37517 0.75000 1.00000
  V1 V 0.87043 0.12957 0.25000 1.00000
  V2 V 0.12957 0.87043 0.75000 1.00000
  H1 H 0.61614 0.88239 0.25346 1.00000
  H2 H 0.11761 0.38386 0.24654 1.00000
  H3 H 0.38386 0.11761 0.74654 1.00000
  H4 H 0.88239 0.61614 0.75346 1.00000
  H5 H 0.17920 0.97521 0.42539 1.00000
  H6 H 0.02479 0.82080 0.07461 1.00000
  H7 H 0.82080 0.02479 0.57461 1.00000
  H8 H 0.97521 0.17920 0.92539 1.00000
  H9 H 0.54393 0.25494 0.07090 1.00000
  H10 H 0.74506 0.45607 0.42910 1.00000
  H11 H 0.45607 0.74506 0.92910 1.00000
  H12 H 0.25494 0.54393 0.57090 1.00000
  Rh1 Rh 0.05068 0.29405 0.59456 1.00000
  Rh2 Rh 0.70595 0.94932 0.90544 1.00000
  Rh3 Rh 0.94932 0.70595 0.40544 1.00000
  Rh4 Rh 0.29405 0.05068 0.09456 1.00000
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