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Ca6GaSi2

Alexandria ALEX

Alex-ID: agm005695594 · Space group: Immm (#71)

Basic Information

Formula
Ca6GaSi2
Alex-ID
agm005695594
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
527.26
ų
Cell a
8.8271
Å
Cell b
8.8271
Å
Cell c
8.8271
Å
α angle
105.35
°
β angle
110.60
°
γ angle
112.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6GaSi2
Ca
12.00 · 66.7%
Ga
2.00 · 11.1%
Si
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0651
eV/atom
Formation energy
-0.3588
eV/atom
Corrected total energy
-58.2338
eV
Raw total energy
-58.2338
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0233
eV
DOS at Fermi level
12.7839
Total magnetisation
2.2528
μB

Additional Information

Prototype ID

AB2C6_1783_spg71

Decomposition

Ca8Ga7 Ca28Ga11 Ca2Si

Computed at

2023-07-09 13:54:32.570815

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: agm005695594).

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 agm005695594
data_agm005695594
_cell_length_a     8.82713
_cell_length_b     8.82713
_cell_length_c     8.82713
_cell_angle_alpha  105.34692
_cell_angle_beta   110.60364
_cell_angle_gamma  112.54668
_cell_volume       527.26258
_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
  Ca1 Ca 0.44962 0.27279 0.17683 1.00000
  Ca2 Ca 0.55038 0.72721 0.82317 1.00000
  Ca3 Ca 0.90403 0.72721 0.17683 1.00000
  Ca4 Ca 0.09597 0.27279 0.82317 1.00000
  Ca5 Ca 0.19052 0.75137 0.94189 1.00000
  Ca6 Ca 0.80948 0.24863 0.05811 1.00000
  Ca7 Ca 0.80948 0.75137 0.56084 1.00000
  Ca8 Ca 0.19052 0.24863 0.43916 1.00000
  Ca9 Ca 0.31571 0.97941 0.66370 1.00000
  Ca10 Ca 0.68429 0.02059 0.33630 1.00000
  Ca11 Ca 0.68429 0.34799 0.66370 1.00000
  Ca12 Ca 0.31571 0.65201 0.33630 1.00000
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.38764 0.88764 1.00000
  Si2 Si 0.50000 0.61236 0.11236 1.00000
  Si3 Si 0.32544 0.00000 0.32544 1.00000
  Si4 Si 0.67456 1.00000 0.67456 1.00000
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