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Li3Ca3Ga8

Alexandria ALEX

Alex-ID: agm005682283 · Space group: Immm (#71)

Basic Information

Formula
Li3Ca3Ga8
Alex-ID
agm005682283
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
280.21
ų
Cell a
4.3268
Å
Cell b
8.5072
Å
Cell c
8.5072
Å
α angle
70.31
°
β angle
75.27
°
γ angle
75.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Ca3Ga8
Li
3.00 · 21.4%
Ca
3.00 · 21.4%
Ga
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0263
eV/atom
Formation energy
-0.4227
eV/atom
Corrected total energy
-41.9001
eV
Raw total energy
-41.9001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6533
Total magnetisation
0.0016
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

Li3Ga2 CaGa2

Computed at

2023-06-29 10:03:43.285563

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: agm005682283).

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 agm005682283
data_agm005682283
_cell_length_a     4.32676
_cell_length_b     8.50719
_cell_length_c     8.50719
_cell_angle_alpha  70.31251
_cell_angle_beta   75.26789
_cell_angle_gamma  75.26789
_cell_volume       280.20784
_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 0.00000 0.00000 1.00000
  Li2 Li 1.00000 0.79564 0.20436 1.00000
  Li3 Li 0.00000 0.20436 0.79564 1.00000
  Ca1 Ca 0.50000 0.50000 0.50000 1.00000
  Ca2 Ca 0.79839 0.20161 0.20161 1.00000
  Ca3 Ca 0.20161 0.79839 0.79839 1.00000
  Ga1 Ga 0.63797 0.08295 0.64111 1.00000
  Ga2 Ga 0.36203 0.91705 0.35889 1.00000
  Ga3 Ga 0.63797 0.64111 0.08295 1.00000
  Ga4 Ga 0.36203 0.35889 0.91705 1.00000
  Ga5 Ga 0.83834 0.79620 0.52713 1.00000
  Ga6 Ga 0.16166 0.20380 0.47287 1.00000
  Ga7 Ga 0.83834 0.52713 0.79620 1.00000
  Ga8 Ga 0.16166 0.47287 0.20380 1.00000
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