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LiCu2B2H8(ClO4)2

Alexandria ALEX

Alex-ID: agm005248935 · Space group: P-4 (#81)

Alexandria Database API

Basic Information

Formula
LiCu2B2H8(ClO4)2
Alex-ID
agm005248935
Elements
6
Sites
23
Space group
P-4 (#81)
Crystal system
tetragonal
Volume
220.39
ų
Cell a
6.4975
Å
Cell b
6.4975
Å
Cell c
5.2203
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCu2B2H8(ClO4)2
Li
1.00 · 4.3%
Cu
2.00 · 8.7%
B
2.00 · 8.7%
H
8.00 · 34.8%
Cl
2.00 · 8.7%
O
8.00 · 34.8%

Energy & Stability

Energy above hull
0.0823
eV/atom
Formation energy
-1.5992
eV/atom
Corrected total energy
-128.4625
eV
Raw total energy
-122.8442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
6.6602
Total magnetisation
1.0157
μB

Additional Information

Prototype ID

AB2C2D2E8F8_0_spg81

Decomposition

Li3B5(HO5)2 B(HO)3 Cu3Cl4 CuO H2O

Computed at

2023-05-09 08:09:47.523905

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: agm005248935).

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 agm005248935
data_agm005248935
_cell_length_a     6.49755
_cell_length_b     6.49755
_cell_length_c     5.22025
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       220.38921
_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 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.50000 0.85512 1.00000
  Cu2 Cu 0.50000 0.00000 0.14488 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
  B2 B 0.50000 0.50000 0.00000 1.00000
  H1 H 0.17151 0.14645 0.72972 1.00000
  H2 H 0.82849 0.85355 0.72972 1.00000
  H3 H 0.72098 0.67024 0.18325 1.00000
  H4 H 0.27902 0.32976 0.18325 1.00000
  H5 H 0.14645 0.82849 0.27028 1.00000
  H6 H 0.85355 0.17151 0.27028 1.00000
  H7 H 0.67024 0.27902 0.81675 1.00000
  H8 H 0.32976 0.72098 0.81675 1.00000
  Cl1 Cl 0.00000 0.50000 0.34860 1.00000
  Cl2 Cl 0.50000 0.00000 0.65140 1.00000
  O1 O 0.32986 0.56974 0.83034 1.00000
  O2 O 0.67014 0.43026 0.83034 1.00000
  O3 O 0.81965 0.05281 0.16193 1.00000
  O4 O 0.18035 0.94719 0.16193 1.00000
  O5 O 0.56974 0.67014 0.16966 1.00000
  O6 O 0.43026 0.32986 0.16966 1.00000
  O7 O 0.05281 0.18035 0.83807 1.00000
  O8 O 0.94719 0.81965 0.83807 1.00000
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