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Li2(CuH3)3

Alexandria ALEX

Alex-ID: agm006192513 · Space group: Cm (#8)

Basic Information

Formula
Li2(CuH3)3
Alex-ID
agm006192513
Elements
3
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
112.95
ų
Cell a
9.6248
Å
Cell b
10.1558
Å
Cell c
7.6451
Å
α angle
28.71
°
β angle
148.67
°
γ angle
161.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2(CuH3)3
Li
2.00 · 14.3%
Cu
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1083
eV/atom
Formation energy
-0.0437
eV/atom
Corrected total energy
-46.0773
eV
Raw total energy
-46.0773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5423
eV
DOS at Fermi level
1.8189
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_724_spg8

Decomposition

Li3CuH4 CuH4 Cu

Computed at

2024-02-07 03:19:10

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: agm006192513).

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 agm006192513
data_agm006192513
_cell_length_a     9.62483
_cell_length_b     10.15579
_cell_length_c     7.64511
_cell_angle_alpha  28.70877
_cell_angle_beta   148.66793
_cell_angle_gamma  161.44689
_cell_volume       112.95352
_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 0.31033 0.54271 0.91450 1.00000
  Li2 Li 0.79944 0.40883 0.18375 1.00000
  Cu1 Cu 0.10641 0.28330 0.43319 1.00000
  Cu2 Cu 0.06033 0.95785 0.08460 1.00000
  Cu3 Cu 0.83710 0.72566 0.54845 1.00000
  H1 H 0.92925 0.86082 0.27835 1.00000
  H2 H 0.63946 0.16907 0.66173 1.00000
  H3 H 0.64579 0.07032 0.85844 1.00000
  H4 H 0.24366 0.81702 0.36713 1.00000
  H5 H 0.67170 0.69798 0.60391 1.00000
  H6 H 0.27186 0.31162 0.37639 1.00000
  H7 H 0.98755 0.18556 0.62786 1.00000
  H8 H 0.96383 0.50046 0.99897 1.00000
  H9 H 0.53328 0.46880 0.06274 1.00000
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