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LiAcCO4

Alexandria ALEX

Alex-ID: agm090721641 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
LiAcCO4
Alex-ID
agm090721641
Elements
4
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
99.22
ų
Cell a
4.2989
Å
Cell b
4.2989
Å
Cell c
6.8407
Å
α angle
73.34
°
β angle
106.66
°
γ angle
123.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAcCO4
Li
1.00 · 14.3%
Ac
1.00 · 14.3%
C
1.00 · 14.3%
O
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0127
eV/atom
Formation energy
-2.7408
eV/atom
Corrected total energy
-54.2645
eV
Raw total energy
-51.4553
eV

Electronic Structure

Indirect band gap
4.2668
eV
Direct band gap
4.7431
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_114_spg160

Decomposition

LiAc(CO3)2 Li2CO3 Ac2O3

Computed at

2025-04-18 12:21:54

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: agm090721641).

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 agm090721641
data_agm090721641
_cell_length_a     4.29891
_cell_length_b     4.29891
_cell_length_c     6.84071
_cell_angle_alpha  73.34153
_cell_angle_beta   106.65847
_cell_angle_gamma  123.92180
_cell_volume       99.21688
_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 0.87979 0.12021 0.84197 1.00000
  Ac1 Ac 0.64306 0.35694 0.22568 1.00000
  C1 C 0.49811 0.50189 0.61830 1.00000
  O1 O 0.46911 0.53089 0.79551 1.00000
  O2 O 0.36054 0.63946 0.44211 1.00000
  O3 O 0.66500 0.33500 0.61020 1.00000
  O4 O 0.94689 0.05311 0.13290 1.00000
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