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Li6Ca8C

Alexandria ALEX

Alex-ID: agm072015974 · Space group: P-1 (#2)

Basic Information

Formula
Li6Ca8C
Alex-ID
agm072015974
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
459.80
ų
Cell a
6.7880
Å
Cell b
7.7681
Å
Cell c
9.7841
Å
α angle
90.84
°
β angle
63.41
°
γ angle
86.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6Ca8C
Li
6.00 · 40.0%
Ca
8.00 · 53.3%
C
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0635
eV/atom
Formation energy
0.0548
eV/atom
Corrected total energy
-35.9011
eV
Raw total energy
-35.9011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0677
eV
DOS at Fermi level
11.3839
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_606_spg2

Decomposition

Ca2C3 Li2Ca Ca

Computed at

2024-10-06 17:37:18.580439

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: agm072015974).

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 agm072015974
data_agm072015974
_cell_length_a     6.78796
_cell_length_b     7.76814
_cell_length_c     9.78411
_cell_angle_alpha  90.83733
_cell_angle_beta   63.40752
_cell_angle_gamma  86.25690
_cell_volume       459.79759
_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 0.85642 0.86146 0.61831 1.00000
  Li2 Li 0.42977 0.44940 0.21038 1.00000
  Li3 Li 0.31790 0.77408 0.39133 1.00000
  Li4 Li 0.14358 0.13854 0.38169 1.00000
  Li5 Li 0.57023 0.55060 0.78962 1.00000
  Li6 Li 0.68210 0.22592 0.60867 1.00000
  Ca1 Ca 0.70737 0.06280 0.27474 1.00000
  Ca2 Ca 0.29263 0.93720 0.72526 1.00000
  Ca3 Ca 0.15872 0.28084 0.01146 1.00000
  Ca4 Ca 0.75154 0.15627 0.91445 1.00000
  Ca5 Ca 0.80949 0.56278 0.38892 1.00000
  Ca6 Ca 0.84128 0.71916 0.98854 1.00000
  Ca7 Ca 0.24846 0.84373 0.08555 1.00000
  Ca8 Ca 0.19051 0.43722 0.61108 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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