Navigation

HEAS Data Platform · Materials Science Database

Li4Ca8Cu

Alexandria ALEX

Alex-ID: agm097981004 · Space group: Pm (#6)

Basic Information

Formula
Li4Ca8Cu
Alex-ID
agm097981004
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
438.12
ų
Cell a
3.9814
Å
Cell b
11.6768
Å
Cell c
10.4515
Å
α angle
64.38
°
β angle
90.04
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Ca8Cu
Li
4.00 · 30.8%
Ca
8.00 · 61.5%
Cu
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0763
eV/atom
Formation energy
0.0494
eV/atom
Corrected total energy
-27.1890
eV
Raw total energy
-27.1890
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4124
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1504_spg8

Decomposition

Ca2Cu Li2Ca Ca

Computed at

2025-06-16 09:19:53

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: agm097981004).

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 agm097981004
data_agm097981004
_cell_length_a     3.98136
_cell_length_b     11.67685
_cell_length_c     10.45148
_cell_angle_alpha  64.38245
_cell_angle_beta   90.04272
_cell_angle_gamma  90.04599
_cell_volume       438.12342
_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 0.80787 0.92845 0.01910 1.00000
  Li2 Li 0.81115 0.51832 0.00022 1.00000
  Li3 Li 0.30477 0.47184 0.51685 1.00000
  Li4 Li 0.80728 0.00038 0.50266 1.00000
  Ca1 Ca 0.80830 0.15431 0.12462 1.00000
  Ca2 Ca 0.80529 0.62173 0.24013 1.00000
  Ca3 Ca 0.80749 0.66482 0.61981 1.00000
  Ca4 Ca 0.80765 0.17813 0.70692 1.00000
  Ca5 Ca 0.30742 0.87111 0.29950 1.00000
  Ca6 Ca 0.30815 0.30512 0.32028 1.00000
  Ca7 Ca 0.30916 0.37863 0.85325 1.00000
  Ca8 Ca 0.30788 0.82152 0.84131 1.00000
  Cu1 Cu 0.30760 0.08562 0.95533 1.00000
Get direct link