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Ca(Ga3Ag2)2

Alexandria ALEX

Alex-ID: agm003661970 · Space group: I-42m (#121)

Basic Information

Formula
Ca(Ga3Ag2)2
Alex-ID
agm003661970
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
229.77
ų
Cell a
6.9140
Å
Cell b
6.9140
Å
Cell c
6.9140
Å
α angle
88.14
°
β angle
121.08
°
γ angle
121.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Ga3Ag2)2
Ca
1.00 · 9.1%
Ga
6.00 · 54.5%
Ag
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1552
eV/atom
Formation energy
-0.0434
eV/atom
Corrected total energy
-32.0604
eV
Raw total energy
-32.0604
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4880
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

GaAg3 Ca3Ga9Ag2 Ga4Ag3

Computed at

2022-04-08 10:31:27.287419

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: agm003661970).

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 agm003661970
data_agm003661970
_cell_length_a     6.91404
_cell_length_b     6.91404
_cell_length_c     6.91404
_cell_angle_alpha  88.14077
_cell_angle_beta   121.07917
_cell_angle_gamma  121.07917
_cell_volume       229.76842
_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 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 1.00000 0.89350 0.45824 1.00000
  Ga2 Ga 1.00000 0.45824 0.89350 1.00000
  Ga3 Ga 0.56474 0.10650 0.10650 1.00000
  Ga4 Ga 0.50000 0.00000 0.50000 1.00000
  Ga5 Ga 0.43526 0.54176 0.54176 1.00000
  Ga6 Ga 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 1.00000 0.23877 0.56269 1.00000
  Ag2 Ag 0.67608 0.43731 0.43731 1.00000
  Ag3 Ag 1.00000 0.56269 0.23877 1.00000
  Ag4 Ag 0.32392 0.76123 0.76123 1.00000
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