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Li4Ca8Si

Alexandria ALEX

Alex-ID: agm098069897 · Space group: Pm (#6)

Basic Information

Formula
Li4Ca8Si
Alex-ID
agm098069897
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
432.81
ų
Cell a
4.4417
Å
Cell b
10.6667
Å
Cell c
11.1726
Å
α angle
54.85
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Ca8Si
Li
4.00 · 30.8%
Ca
8.00 · 61.5%
Si
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0922
eV/atom
Formation energy
-0.0198
eV/atom
Corrected total energy
-29.3523
eV
Raw total energy
-29.3523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0187
eV
DOS at Fermi level
10.8972
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1504_spg8

Decomposition

Li2Ca Ca2Si Ca

Computed at

2025-06-16 12:13:32

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: agm098069897).

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 agm098069897
data_agm098069897
_cell_length_a     4.44169
_cell_length_b     10.66668
_cell_length_c     11.17265
_cell_angle_alpha  54.85016
_cell_angle_beta   89.99820
_cell_angle_gamma  90.00098
_cell_volume       432.81362
_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 0.19155 0.93085 0.98851 1.00000
  Li2 Li 0.19255 0.52918 0.01184 1.00000
  Li3 Li 0.19297 0.49839 0.50400 1.00000
  Li4 Li 0.69276 0.00210 0.47677 1.00000
  Ca1 Ca 0.69222 0.25939 0.12916 1.00000
  Ca2 Ca 0.69208 0.66734 0.17638 1.00000
  Ca3 Ca 0.69249 0.61084 0.66589 1.00000
  Ca4 Ca 0.69224 0.16860 0.70490 1.00000
  Ca5 Ca 0.19220 0.90553 0.28927 1.00000
  Ca6 Ca 0.19231 0.28057 0.38429 1.00000
  Ca7 Ca 0.19215 0.26059 0.89070 1.00000
  Ca8 Ca 0.19257 0.86194 0.73202 1.00000
  Si1 Si 0.69193 0.02468 0.04628 1.00000
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