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Ca2Ga5Ag12

Alexandria ALEX

Alex-ID: agm005678218 · Space group: R-3m (#166)

Basic Information

Formula
Ca2Ga5Ag12
Alex-ID
agm005678218
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
370.39
ų
Cell a
7.2476
Å
Cell b
7.2476
Å
Cell c
7.2476
Å
α angle
81.94
°
β angle
81.94
°
γ angle
81.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Ga5Ag12
Ca
2.00 · 10.5%
Ga
5.00 · 26.3%
Ag
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0427
eV/atom
Formation energy
-0.1422
eV/atom
Corrected total energy
-56.0666
eV
Raw total energy
-56.0666
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0268
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_274_spg166

Decomposition

Ca3Ga8Ag3 Ca4Ga7Ag5 Ag

Computed at

2023-06-23 01:57:57.304276

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: agm005678218).

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 agm005678218
data_agm005678218
_cell_length_a     7.24761
_cell_length_b     7.24761
_cell_length_c     7.24761
_cell_angle_alpha  81.94150
_cell_angle_beta   81.94150
_cell_angle_gamma  81.94151
_cell_volume       370.38868
_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 0.66006 0.66006 0.66006 1.00000
  Ca2 Ca 0.33994 0.33994 0.33994 1.00000
  Ga1 Ga 0.00000 0.00000 0.50000 1.00000
  Ga2 Ga 0.00000 0.50000 0.00000 1.00000
  Ga3 Ga 0.50000 0.00000 0.00000 1.00000
  Ga4 Ga 0.91064 0.91064 0.91064 1.00000
  Ga5 Ga 0.08936 0.08936 0.08936 1.00000
  Ag1 Ag 0.30499 0.69501 1.00000 1.00000
  Ag2 Ag 0.69501 0.00000 0.30499 1.00000
  Ag3 Ag 1.00000 0.30499 0.69501 1.00000
  Ag4 Ag 0.69501 0.30499 0.00000 1.00000
  Ag5 Ag 0.30499 1.00000 0.69501 1.00000
  Ag6 Ag 0.00000 0.69501 0.30499 1.00000
  Ag7 Ag 0.34224 0.34224 0.85696 1.00000
  Ag8 Ag 0.34224 0.85696 0.34224 1.00000
  Ag9 Ag 0.85696 0.34224 0.34224 1.00000
  Ag10 Ag 0.65776 0.14304 0.65776 1.00000
  Ag11 Ag 0.65776 0.65776 0.14304 1.00000
  Ag12 Ag 0.14304 0.65776 0.65776 1.00000
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