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CsLi2(HO)3

Alexandria ALEX

Alex-ID: agm005231890 · Space group: P2_1/m (#11)

Basic Information

Formula
CsLi2(HO)3
Alex-ID
agm005231890
Elements
4
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
232.35
ų
Cell a
6.1422
Å
Cell b
6.1203
Å
Cell c
7.0825
Å
α angle
60.77
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsLi2(HO)3
Cs
2.00 · 11.1%
Li
4.00 · 22.2%
H
6.00 · 33.3%
O
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0342
eV/atom
Formation energy
-1.7190
eV/atom
Corrected total energy
-89.4973
eV
Raw total energy
-85.2835
eV

Electronic Structure

Indirect band gap
3.9364
eV
Direct band gap
3.9795
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_48_spg11

Decomposition

CsLi2(HO)3

Computed at

2023-05-07 14:26:46.579618

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: agm005231890).

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 agm005231890
data_agm005231890
_cell_length_a     6.14223
_cell_length_b     6.12026
_cell_length_c     7.08248
_cell_angle_alpha  60.77259
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       232.34894
_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
  Cs1 Cs 0.75000 0.19868 0.77839 1.00000
  Cs2 Cs 0.25000 0.80132 0.22161 1.00000
  Li1 Li 0.44979 0.70523 0.74743 1.00000
  Li2 Li 0.94979 0.29477 0.25257 1.00000
  Li3 Li 0.55021 0.29477 0.25257 1.00000
  Li4 Li 0.05021 0.70523 0.74743 1.00000
  H1 H 0.75000 0.63626 0.96920 1.00000
  H2 H 0.25000 0.36374 0.03080 1.00000
  H3 H 0.75000 0.90419 0.45446 1.00000
  H4 H 0.25000 0.09581 0.54554 1.00000
  H5 H 0.75000 0.67971 0.27552 1.00000
  H6 H 0.25000 0.32029 0.72448 1.00000
  O1 O 0.75000 0.52364 0.26905 1.00000
  O2 O 0.25000 0.47636 0.73095 1.00000
  O3 O 0.75000 0.02292 0.29938 1.00000
  O4 O 0.25000 0.97708 0.70062 1.00000
  O5 O 0.75000 0.66605 0.81840 1.00000
  O6 O 0.25000 0.33395 0.18160 1.00000
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