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Li2Ac5Co4

Alexandria ALEX

Alex-ID: agm005656347 · Space group: C2/m (#12)

Basic Information

Formula
Li2Ac5Co4
Alex-ID
agm005656347
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
336.19
ų
Cell a
4.0876
Å
Cell b
8.0285
Å
Cell c
10.5120
Å
α angle
96.41
°
β angle
101.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ac5Co4
Li
2.00 · 18.2%
Ac
5.00 · 45.5%
Co
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1573
eV/atom
Formation energy
0.1186
eV/atom
Corrected total energy
-51.5608
eV
Raw total energy
-51.5608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
11.1361
Total magnetisation
2.5479
μB

Additional Information

Prototype ID

A2B4C5_346_spg12

Decomposition

Ac3Co AcCo Li

Computed at

2023-06-22 00:15:49.375369

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: agm005656347).

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 agm005656347
data_agm005656347
_cell_length_a     4.08757
_cell_length_b     8.02855
_cell_length_c     10.51195
_cell_angle_alpha  96.41031
_cell_angle_beta   101.21114
_cell_angle_gamma  90.00000
_cell_volume       336.19134
_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 0.27919 0.37649 0.55838 1.00000
  Li2 Li 0.72081 0.62351 0.44162 1.00000
  Ac1 Ac 0.91261 0.57627 0.82522 1.00000
  Ac2 Ac 0.08739 0.42373 0.17478 1.00000
  Ac3 Ac 0.83378 0.05722 0.66755 1.00000
  Ac4 Ac 0.50000 0.00000 0.00000 1.00000
  Ac5 Ac 0.16622 0.94278 0.33245 1.00000
  Co1 Co 0.40978 0.28130 0.81955 1.00000
  Co2 Co 0.04676 0.75180 0.09351 1.00000
  Co3 Co 0.59022 0.71870 0.18045 1.00000
  Co4 Co 0.95324 0.24820 0.90649 1.00000
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