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Li2(AcCu3)3

Alexandria ALEX

Alex-ID: agm003359079 · Space group: Immm (#71)

Basic Information

Formula
Li2(AcCu3)3
Alex-ID
agm003359079
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
266.21
ų
Cell a
4.3669
Å
Cell b
8.3920
Å
Cell c
8.3920
Å
α angle
65.54
°
β angle
74.92
°
γ angle
74.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2(AcCu3)3
Li
2.00 · 14.3%
Ac
3.00 · 21.4%
Cu
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0525
eV/atom
Formation energy
-0.0641
eV/atom
Corrected total energy
-54.4900
eV
Raw total energy
-54.4900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0221
eV
DOS at Fermi level
6.4804
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_126_spg71

Decomposition

Li6Cu7 AcCu2 LiCu2

Computed at

2022-02-04 17:14:05.882585

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: agm003359079).

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 agm003359079
data_agm003359079
_cell_length_a     4.36695
_cell_length_b     8.39199
_cell_length_c     8.39199
_cell_angle_alpha  65.54175
_cell_angle_beta   74.91892
_cell_angle_gamma  74.91892
_cell_volume       266.20682
_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 0.30871 0.69129 1.00000
  Li2 Li 0.50000 0.69129 0.30871 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Ac2 Ac 0.70829 0.29171 0.29171 1.00000
  Ac3 Ac 0.29171 0.70829 0.70829 1.00000
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  Cu2 Cu 0.66041 0.98812 0.69106 1.00000
  Cu3 Cu 0.33959 0.01188 0.30894 1.00000
  Cu4 Cu 0.66041 0.69106 0.98812 1.00000
  Cu5 Cu 0.33959 0.30894 0.01188 1.00000
  Cu6 Cu 0.87662 0.83758 0.40917 1.00000
  Cu7 Cu 0.12338 0.16242 0.59083 1.00000
  Cu8 Cu 0.87662 0.40917 0.83758 1.00000
  Cu9 Cu 0.12338 0.59083 0.16242 1.00000
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