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Li3Ca

Alexandria ALEX

Alex-ID: agm078803293 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Li3Ca
Alex-ID
agm078803293
Elements
2
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
421.18
ų
Cell a
6.7701
Å
Cell b
6.7701
Å
Cell c
10.6106
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Ca
Li
12.00 · 75.0%
Ca
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0622
eV/atom
Formation energy
0.0531
eV/atom
Corrected total energy
-30.1239
eV
Raw total energy
-30.1239
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
11.5660
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_5_spg194

Decomposition

Li2Ca Li

Computed at

2025-04-06 13:33:22

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: agm078803293).

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 agm078803293
data_agm078803293
_cell_length_a     6.77013
_cell_length_b     6.77013
_cell_length_c     10.61057
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       421.17559
_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 0.00000 0.50000 0.00000 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Li3 Li 0.50000 0.50000 0.00000 1.00000
  Li4 Li 0.00000 0.50000 0.50000 1.00000
  Li5 Li 0.50000 0.00000 0.00000 1.00000
  Li6 Li 0.50000 0.50000 0.50000 1.00000
  Li7 Li 0.18233 0.36466 0.25000 1.00000
  Li8 Li 0.81767 0.63534 0.75000 1.00000
  Li9 Li 0.81767 0.18233 0.75000 1.00000
  Li10 Li 0.18233 0.81767 0.25000 1.00000
  Li11 Li 0.63534 0.81767 0.25000 1.00000
  Li12 Li 0.36466 0.18233 0.75000 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.00000 0.00000 0.50000 1.00000
  Ca3 Ca 0.33333 0.66667 0.75000 1.00000
  Ca4 Ca 0.66667 0.33333 0.25000 1.00000
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