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LiCo2As2(H2O5)2

Alexandria ALEX

Alex-ID: agm007377456 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
LiCo2As2(H2O5)2
Alex-ID
agm007377456
Elements
5
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
198.82
ų
Cell a
5.2169
Å
Cell b
5.5336
Å
Cell c
7.5401
Å
α angle
104.02
°
β angle
103.99
°
γ angle
99.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCo2As2(H2O5)2
Li
1.00 · 5.3%
Co
2.00 · 10.5%
As
2.00 · 10.5%
H
4.00 · 21.1%
O
10.00 · 52.6%

Energy & Stability

Energy above hull
0.0452
eV/atom
Formation energy
-1.5665
eV/atom
Corrected total energy
-117.7649
eV
Raw total energy
-106.9940
eV

Electronic Structure

Indirect band gap
0.4131
eV
Direct band gap
0.4701
eV
DOS at Fermi level
0.2825
Total magnetisation
5.0081
μB

Additional Information

Prototype ID

AB2C2D4E10_15_spg1

Decomposition

LiCoAsO4 Li2Co3AsO8 Co(AsO3)2 H2O

Computed at

2024-05-11 13:43:16.732230

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: agm007377456).

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 agm007377456
data_agm007377456
_cell_length_a     5.21686
_cell_length_b     5.53364
_cell_length_c     7.54014
_cell_angle_alpha  104.02248
_cell_angle_beta   103.98839
_cell_angle_gamma  99.75297
_cell_volume       198.82257
_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 0.07960 0.37219 0.91741 1.00000
  Co1 Co 0.99351 0.49532 0.49820 1.00000
  Co2 Co 0.50604 0.00353 0.00066 1.00000
  As1 As 0.43623 0.56882 0.26188 1.00000
  As2 As 0.56328 0.44379 0.74135 1.00000
  H1 H 0.88262 0.97342 0.30323 1.00000
  H2 H 0.04998 0.14302 0.20283 1.00000
  H3 H 0.12018 0.99972 0.68017 1.00000
  H4 H 0.94609 0.84971 0.79228 1.00000
  O1 O 0.32690 0.71717 0.09331 1.00000
  O2 O 0.31347 0.65616 0.45535 1.00000
  O3 O 0.68946 0.28652 0.89996 1.00000
  O4 O 0.67482 0.33429 0.54379 1.00000
  O5 O 0.79123 0.66635 0.34763 1.00000
  O6 O 0.29866 0.24840 0.12995 1.00000
  O7 O 0.20521 0.34361 0.67345 1.00000
  O8 O 0.69133 0.76714 0.84855 1.00000
  O9 O 0.11891 0.86708 0.74760 1.00000
  O10 O 0.88748 0.12624 0.25527 1.00000
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