LiCu4H8(CO5)2

Alexandria ALEX

Alex-ID: agm005285217 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

LiCu4H8(CO5)2

Alex-ID

agm005285217

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

249.94

Å³

Cell a

5.7317

Cell b

6.2388

Cell c

7.5411

α angle

92.93

β angle

111.60

γ angle

92.14

Composition

Element Composition (atomic fraction)

Composition Info

Formula

LiCu4H8(CO5)2

1.00 · 4.0%

4.00 · 16.0%

8.00 · 32.0%

2.00 · 8.0%

10.00 · 40.0%

Energy & Stability

Energy above hull

0.1989

eV/atom

Formation energy

-1.1622

eV/atom

Corrected total energy

-141.5569

Raw total energy

-134.5340

Electronic Structure

Indirect band gap

0.0183

Direct band gap

0.1782

DOS at Fermi level

4.4330

Total magnetisation

3.0372

μB

Additional Information

Prototype ID

AB2C4D8E10_11_spg1

Decomposition

Li2CO3 CuO H2O Cu CO2

Computed at

2024-10-18 13:02:12

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: agm005285217).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005285217
data_agm005285217
_cell_length_a     5.73174
_cell_length_b     6.23883
_cell_length_c     7.54107
_cell_angle_alpha  92.92731
_cell_angle_beta   111.59914
_cell_angle_gamma  92.13594
_cell_volume       249.94444
_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 0.52580 0.51138 0.72102 1.00000
  Cu1 Cu 0.98827 0.03137 0.02247 1.00000
  Cu2 Cu 0.00504 0.54384 0.99354 1.00000
  Cu3 Cu 0.49050 0.78817 0.00877 1.00000
  Cu4 Cu 0.48733 0.27634 0.04115 1.00000
  H1 H 0.35640 0.89386 0.53702 1.00000
  H2 H 0.62624 0.26656 0.41466 1.00000
  H3 H 0.83678 0.80741 0.72751 1.00000
  H4 H 0.19817 0.36052 0.27573 1.00000
  H5 H 0.82703 0.55294 0.24807 1.00000
  H6 H 0.15456 0.02645 0.76549 1.00000
  H7 H 0.80656 0.03096 0.28110 1.00000
  H8 H 0.16696 0.55586 0.72496 1.00000
  C1 C 0.28745 0.75875 0.42505 1.00000
  C2 C 0.73615 0.19182 0.54955 1.00000
  O1 O 0.25250 0.79871 0.25563 1.00000
  O2 O 0.70580 0.26015 0.70030 1.00000
  O3 O 0.79712 0.76012 0.83596 1.00000
  O4 O 0.17612 0.31115 0.14356 1.00000
  O5 O 0.25038 0.57385 0.48137 1.00000
  O6 O 0.87770 0.04502 0.53470 1.00000
  O7 O 0.72154 0.53732 0.11193 1.00000
  O8 O 0.25030 0.02139 0.90449 1.00000
  O9 O 0.73261 0.03443 0.13886 1.00000
  O10 O 0.26354 0.53827 0.86080 1.00000

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