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LiAcCu

Alexandria ALEX

Alex-ID: agm005648608 · Space group: Cmcm (#63)

Basic Information

Formula
LiAcCu
Alex-ID
agm005648608
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
160.18
ų
Cell a
4.2310
Å
Cell b
4.0733
Å
Cell c
9.5150
Å
α angle
102.36
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAcCu
Li
2.00 · 33.3%
Ac
2.00 · 33.3%
Cu
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0313
eV/atom
Formation energy
-0.0496
eV/atom
Corrected total energy
-20.6617
eV
Raw total energy
-20.6617
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0387
eV
DOS at Fermi level
3.8107
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_56_spg63

Decomposition

AcCu2 Li Ac

Computed at

2023-06-17 18:11:58.563369

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: agm005648608).

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 agm005648608
data_agm005648608
_cell_length_a     4.23100
_cell_length_b     4.07325
_cell_length_c     9.51496
_cell_angle_alpha  102.35947
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       160.17977
_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 0.75000 0.28828 0.57656 1.00000
  Li2 Li 0.25000 0.71172 0.42344 1.00000
  Ac1 Ac 0.25000 0.90197 0.80393 1.00000
  Ac2 Ac 0.75000 0.09803 0.19607 1.00000
  Cu1 Cu 0.25000 0.53890 0.07780 1.00000
  Cu2 Cu 0.75000 0.46110 0.92220 1.00000
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