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Ca2(Al2Ag3)3

Alexandria ALEX

Alex-ID: agm005656223 · Space group: P6/mmm (#191)

Basic Information

Formula
Ca2(Al2Ag3)3
Alex-ID
agm005656223
Elements
3
Sites
17
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
361.49
ų
Cell a
5.7137
Å
Cell b
5.7137
Å
Cell c
12.7859
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2(Al2Ag3)3
Ca
2.00 · 11.8%
Al
6.00 · 35.3%
Ag
9.00 · 52.9%

Energy & Stability

Energy above hull
0.1163
eV/atom
Formation energy
-0.1038
eV/atom
Corrected total energy
-53.9026
eV
Raw total energy
-53.9026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5803
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B6C9_22_spg191

Decomposition

Ca(AlAg2)4 Ca2(AlAg3)3 CaAl3Ag2

Computed at

2023-06-18 15:30:33.226188

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: agm005656223).

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 agm005656223
data_agm005656223
_cell_length_a     5.71371
_cell_length_b     5.71371
_cell_length_c     12.78585
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00001
_cell_volume       361.48990
_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 0.67089 1.00000
  Ca2 Ca 0.00000 0.00000 0.32911 1.00000
  Al1 Al 0.33333 0.66667 0.00000 1.00000
  Al2 Al 0.66667 0.33333 0.00000 1.00000
  Al3 Al 0.33333 0.66667 0.66588 1.00000
  Al4 Al 0.66667 0.33333 0.66588 1.00000
  Al5 Al 0.66667 0.33333 0.33412 1.00000
  Al6 Al 0.33333 0.66667 0.33412 1.00000
  Ag1 Ag 0.50000 0.00000 0.83325 1.00000
  Ag2 Ag 0.00000 0.50000 0.83325 1.00000
  Ag3 Ag 0.50000 0.50000 0.83325 1.00000
  Ag4 Ag 0.50000 0.00000 0.16675 1.00000
  Ag5 Ag 0.00000 0.50000 0.16675 1.00000
  Ag6 Ag 0.50000 0.50000 0.16675 1.00000
  Ag7 Ag 0.50000 0.00000 0.50000 1.00000
  Ag8 Ag 0.00000 0.50000 0.50000 1.00000
  Ag9 Ag 0.50000 0.50000 0.50000 1.00000
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