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Li3(AcCu3)2

Alexandria ALEX

Alex-ID: agm005607972 · Space group: Cmmm (#65)

Basic Information

Formula
Li3(AcCu3)2
Alex-ID
agm005607972
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
211.83
ų
Cell a
4.0999
Å
Cell b
7.4399
Å
Cell c
7.4399
Å
α angle
111.03
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3(AcCu3)2
Li
3.00 · 27.3%
Ac
2.00 · 18.2%
Cu
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0771
eV/atom
Formation energy
-0.0240
eV/atom
Corrected total energy
-39.1823
eV
Raw total energy
-39.1823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8125
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_205_spg65

Decomposition

Li4Cu3 AcCu2 Li

Computed at

2023-06-12 16:07:10.322327

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: agm005607972).

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 agm005607972
data_agm005607972
_cell_length_a     4.09986
_cell_length_b     7.43992
_cell_length_c     7.43992
_cell_angle_alpha  111.02574
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       211.82757
_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 0.00000 0.17975 0.17975 1.00000
  Li2 Li 0.00000 0.82025 0.82025 1.00000
  Li3 Li 0.50000 0.00000 0.00000 1.00000
  Ac1 Ac 0.00000 0.31103 0.68897 1.00000
  Ac2 Ac 0.00000 0.68897 0.31103 1.00000
  Cu1 Cu 0.50000 0.35738 0.35738 1.00000
  Cu2 Cu 0.50000 0.64262 0.64262 1.00000
  Cu3 Cu 0.50000 0.01976 0.34100 1.00000
  Cu4 Cu 0.50000 0.98024 0.65900 1.00000
  Cu5 Cu 0.50000 0.34100 0.01976 1.00000
  Cu6 Cu 0.50000 0.65900 0.98024 1.00000
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