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Ca2Ga6Ag

Alexandria ALEX

Alex-ID: agm005752744 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Ga6Ag
Alex-ID
agm005752744
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
186.38
ų
Cell a
6.0637
Å
Cell b
6.0583
Å
Cell c
6.0871
Å
α angle
76.46
°
β angle
90.00
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Ga6Ag
Ca
2.00 · 22.2%
Ga
6.00 · 66.7%
Ag
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0619
eV/atom
Formation energy
-0.3393
eV/atom
Corrected total energy
-28.0849
eV
Raw total energy
-28.0849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_724_spg12

Decomposition

CaGa4 Ca3Ga9Ag2 CaGa2

Computed at

2023-07-06 12:43:05.275974

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: agm005752744).

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 agm005752744
data_agm005752744
_cell_length_a     6.06366
_cell_length_b     6.05826
_cell_length_c     6.08708
_cell_angle_alpha  76.45947
_cell_angle_beta   90.00000
_cell_angle_gamma  120.02951
_cell_volume       186.38109
_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 0.64671 0.29342 0.15314 1.00000
  Ca2 Ca 0.35329 0.70658 0.84686 1.00000
  Ga1 Ga 0.85525 0.26988 0.66279 1.00000
  Ga2 Ga 0.87658 0.75315 0.66937 1.00000
  Ga3 Ga 0.41462 0.26988 0.66279 1.00000
  Ga4 Ga 0.14475 0.73012 0.33721 1.00000
  Ga5 Ga 0.12342 0.24685 0.33063 1.00000
  Ga6 Ga 0.58538 0.73012 0.33721 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
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