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LiV(CuH3)2

Alexandria ALEX

Alex-ID: agm007463018 · Space group: C2/c (#15)

Basic Information

Formula
LiV(CuH3)2
Alex-ID
agm007463018
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
146.30
ų
Cell a
5.6120
Å
Cell b
5.6120
Å
Cell c
5.3352
Å
α angle
102.12
°
β angle
102.12
°
γ angle
110.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiV(CuH3)2
Li
2.00 · 10.0%
V
2.00 · 10.0%
Cu
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1428
eV/atom
Formation energy
-0.0535
eV/atom
Corrected total energy
-78.6519
eV
Raw total energy
-78.6519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
4.0981
Total magnetisation
3.5967
μB

Additional Information

Prototype ID

ABC2D6_446_spg15

Decomposition

VH2 Li3CuH4 Cu CuH4

Computed at

2024-02-08 11:30:50

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: agm007463018).

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 agm007463018
data_agm007463018
_cell_length_a     5.61198
_cell_length_b     5.61198
_cell_length_c     5.33517
_cell_angle_alpha  102.12317
_cell_angle_beta   102.12317
_cell_angle_gamma  110.51141
_cell_volume       146.30020
_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 0.32172 0.67828 0.75000 1.00000
  Li2 Li 0.67828 0.32172 0.25000 1.00000
  V1 V 0.77230 0.22770 0.75000 1.00000
  V2 V 0.22770 0.77230 0.25000 1.00000
  Cu1 Cu 0.73593 0.84228 0.19418 1.00000
  Cu2 Cu 0.15772 0.26407 0.30582 1.00000
  Cu3 Cu 0.26407 0.15772 0.80582 1.00000
  Cu4 Cu 0.84228 0.73593 0.69418 1.00000
  H1 H 0.00997 0.60448 0.88619 1.00000
  H2 H 0.39552 0.99003 0.61381 1.00000
  H3 H 0.99003 0.39552 0.11381 1.00000
  H4 H 0.60448 0.00997 0.38619 1.00000
  H5 H 0.72464 0.92508 0.87918 1.00000
  H6 H 0.07492 0.27536 0.62082 1.00000
  H7 H 0.27536 0.07492 0.12082 1.00000
  H8 H 0.92508 0.72464 0.37918 1.00000
  H9 H 0.64127 0.40755 0.57291 1.00000
  H10 H 0.59245 0.35873 0.92709 1.00000
  H11 H 0.35873 0.59245 0.42709 1.00000
  H12 H 0.40755 0.64127 0.07291 1.00000
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