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Li5Cu

Alexandria ALEX

Alex-ID: agm003298634 · Space group: Cmmm (#65)

Basic Information

Formula
Li5Cu
Alex-ID
agm003298634
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
99.92
ų
Cell a
4.1136
Å
Cell b
4.1255
Å
Cell c
6.2387
Å
α angle
109.31
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Cu
Li
5.00 · 83.3%
Cu
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0330
eV/atom
Formation energy
0.0212
eV/atom
Corrected total energy
-13.6021
eV
Raw total energy
-13.6021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
2.3234
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_8_spg65

Decomposition

Li4Cu3 Li

Computed at

2022-01-17 13:52:41.855479

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: agm003298634).

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 agm003298634
data_agm003298634
_cell_length_a     4.11360
_cell_length_b     4.12547
_cell_length_c     6.23865
_cell_angle_alpha  109.30748
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       99.91871
_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 0.84561 0.69122 1.00000
  Li2 Li 0.00000 0.65549 0.31098 1.00000
  Li3 Li 0.50000 0.50000 0.00000 1.00000
  Li4 Li 0.00000 0.34451 0.68902 1.00000
  Li5 Li 0.50000 0.15439 0.30878 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
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