Navigation

HEAS Data Platform · Materials Science Database

Li3(Ac4Co)2

Alexandria ALEX

Alex-ID: agm005646916 · Space group: C2/m (#12)

Basic Information

Formula
Li3(Ac4Co)2
Alex-ID
agm005646916
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
446.36
ų
Cell a
6.7508
Å
Cell b
7.7145
Å
Cell c
9.5481
Å
α angle
113.83
°
β angle
100.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3(Ac4Co)2
Li
3.00 · 23.1%
Ac
8.00 · 61.5%
Co
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0819
eV/atom
Formation energy
0.0604
eV/atom
Corrected total energy
-52.0708
eV
Raw total energy
-52.0708
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3414
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C8_144_spg12

Decomposition

Ac3Co Li Ac

Computed at

2023-06-16 00:07:23.934074

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: agm005646916).

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 agm005646916
data_agm005646916
_cell_length_a     6.75082
_cell_length_b     7.71445
_cell_length_c     9.54807
_cell_angle_alpha  113.82721
_cell_angle_beta   100.14651
_cell_angle_gamma  90.00000
_cell_volume       446.35640
_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 0.00000 0.00000 1.00000
  Li2 Li 1.00000 0.15686 1.00000 1.00000
  Li3 Li 0.00000 0.84314 0.00000 1.00000
  Ac1 Ac 0.20299 0.41563 0.83126 1.00000
  Ac2 Ac 0.79701 0.58437 0.16874 1.00000
  Ac3 Ac 0.10282 0.80296 0.60593 1.00000
  Ac4 Ac 0.89718 0.19704 0.39407 1.00000
  Ac5 Ac 0.36330 0.89741 0.29769 1.00000
  Ac6 Ac 0.36330 0.40029 0.29769 1.00000
  Ac7 Ac 0.63670 0.59971 0.70231 1.00000
  Ac8 Ac 0.63670 0.10259 0.70231 1.00000
  Co1 Co 0.65889 0.72997 0.45994 1.00000
  Co2 Co 0.34111 0.27003 0.54006 1.00000
Get direct link