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LiH3C2O5

Alexandria ALEX

Alex-ID: agm005278987 · Space group: P1 (#1)

Basic Information

Formula
LiH3C2O5
Alex-ID
agm005278987
Elements
4
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
108.70
ų
Cell a
3.5434
Å
Cell b
5.1856
Å
Cell c
6.1594
Å
α angle
79.08
°
β angle
84.84
°
γ angle
78.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiH3C2O5
Li
1.00 · 9.1%
H
3.00 · 27.3%
C
2.00 · 18.2%
O
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0500
eV/atom
Formation energy
-1.6109
eV/atom
Corrected total energy
-72.5912
eV
Raw total energy
-69.0797
eV

Electronic Structure

Indirect band gap
3.3072
eV
Direct band gap
3.5043
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3D5_42_spg1

Decomposition

Li2CO3 H2O C CO2

Computed at

2023-04-21 10:09:22.330812

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: agm005278987).

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 agm005278987
data_agm005278987
_cell_length_a     3.54335
_cell_length_b     5.18560
_cell_length_c     6.15940
_cell_angle_alpha  79.07768
_cell_angle_beta   84.84318
_cell_angle_gamma  78.39511
_cell_volume       108.69568
_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 0.92532 0.13368 0.30138 1.00000
  H1 H 0.63766 0.35006 0.72967 1.00000
  H2 H 0.30385 0.50202 0.34642 1.00000
  H3 H 0.36438 0.45554 0.10072 1.00000
  C1 C 0.99458 0.99445 0.80511 1.00000
  C2 C 0.21188 0.75849 0.69215 1.00000
  O1 O 0.01086 0.99605 0.00316 1.00000
  O2 O 0.79952 0.18322 0.66019 1.00000
  O3 O 0.17161 0.77480 0.48930 1.00000
  O4 O 0.41699 0.56804 0.81820 1.00000
  O5 O 0.36257 0.35752 0.25584 1.00000
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