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Li2H5C2

Alexandria ALEX

Alex-ID: agm007019295 · Space group: P-1 (#2)

Basic Information

Formula
Li2H5C2
Alex-ID
agm007019295
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
86.57
ų
Cell a
3.5143
Å
Cell b
3.9354
Å
Cell c
7.3828
Å
α angle
74.07
°
β angle
88.81
°
γ angle
62.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2H5C2
Li
2.00 · 22.2%
H
5.00 · 55.6%
C
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3756
eV/atom
Formation energy
0.0059
eV/atom
Corrected total energy
-38.4209
eV
Raw total energy
-38.4209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.8419
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1966_spg2

Decomposition

C H4C LiH

Computed at

2024-03-26 04:50:52.079196

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: agm007019295).

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 agm007019295
data_agm007019295
_cell_length_a     3.51434
_cell_length_b     3.93545
_cell_length_c     7.38275
_cell_angle_alpha  74.07168
_cell_angle_beta   88.81262
_cell_angle_gamma  62.68488
_cell_volume       86.57462
_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 0.89593 0.19338 0.67920 1.00000
  Li2 Li 0.10407 0.80662 0.32080 1.00000
  H1 H 0.49851 0.15460 0.17218 1.00000
  H2 H 0.50149 0.84540 0.82782 1.00000
  H3 H 0.23337 0.36535 0.82467 1.00000
  H4 H 0.76663 0.63465 0.17533 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  C1 C 0.65408 0.94948 0.08359 1.00000
  C2 C 0.34592 0.05052 0.91641 1.00000
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