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Li8Ca4Cu

Alexandria ALEX

Alex-ID: agm097319672 · Space group: P6/mmm (#191)

Basic Information

Formula
Li8Ca4Cu
Alex-ID
agm097319672
Elements
3
Sites
13
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
364.43
ų
Cell a
9.0364
Å
Cell b
9.0364
Å
Cell c
5.1533
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li8Ca4Cu
Li
8.00 · 61.5%
Ca
4.00 · 30.8%
Cu
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1494
eV/atom
Formation energy
0.1224
eV/atom
Corrected total energy
-25.8877
eV
Raw total energy
-25.8877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0277
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C8_791_spg191

Decomposition

CaCu Li Li2Ca

Computed at

2025-06-16 12:17:28

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: agm097319672).

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 agm097319672
data_agm097319672
_cell_length_a     9.03644
_cell_length_b     9.03644
_cell_length_c     5.15331
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       364.42789
_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 0.16673 0.33345 0.50000 1.00000
  Li2 Li 0.16673 0.83327 0.50000 1.00000
  Li3 Li 0.66667 0.33333 0.50000 1.00000
  Li4 Li 0.66655 0.83327 0.50000 1.00000
  Li5 Li 0.33345 0.16673 0.50000 1.00000
  Li6 Li 0.33333 0.66667 0.50000 1.00000
  Li7 Li 0.83327 0.16673 0.50000 1.00000
  Li8 Li 0.83327 0.66655 0.50000 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.00000 0.50000 0.00000 1.00000
  Ca3 Ca 0.50000 0.00000 0.00000 1.00000
  Ca4 Ca 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
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