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Li7Ca5

Alexandria ALEX

Alex-ID: agm024541741 · Space group: R-3m (#166)

Basic Information

Formula
Li7Ca5
Alex-ID
agm024541741
Elements
2
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
358.18
ų
Cell a
6.5142
Å
Cell b
6.5142
Å
Cell c
10.4185
Å
α angle
72.21
°
β angle
107.79
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li7Ca5
Li
7.00 · 58.3%
Ca
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0544
eV/atom
Formation energy
0.0438
eV/atom
Corrected total energy
-22.8816
eV
Raw total energy
-22.8816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9574
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B7_685_spg166

Decomposition

Li2Ca Ca

Computed at

2025-05-16 22:57:50

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: agm024541741).

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 agm024541741
data_agm024541741
_cell_length_a     6.51419
_cell_length_b     6.51419
_cell_length_c     10.41851
_cell_angle_alpha  72.20916
_cell_angle_beta   107.79084
_cell_angle_gamma  120.02086
_cell_volume       358.18405
_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 0.50000 0.50000 0.50000 1.00000
  Li2 Li 0.08140 0.39538 0.27984 1.00000
  Li3 Li 0.60462 0.91860 0.27984 1.00000
  Li4 Li 0.59975 0.40025 0.27900 1.00000
  Li5 Li 0.91860 0.60462 0.72016 1.00000
  Li6 Li 0.40025 0.59975 0.72100 1.00000
  Li7 Li 0.39538 0.08140 0.72016 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.13804 0.86196 0.40746 1.00000
  Ca3 Ca 0.86196 0.13804 0.59254 1.00000
  Ca4 Ca 0.33587 0.66413 0.00785 1.00000
  Ca5 Ca 0.66413 0.33587 0.99215 1.00000
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