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Ca5(AlAg6)2

Alexandria ALEX

Alex-ID: agm005684860 · Space group: C2/m (#12)

Basic Information

Formula
Ca5(AlAg6)2
Alex-ID
agm005684860
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
416.27
ų
Cell a
6.9374
Å
Cell b
7.7434
Å
Cell c
8.6693
Å
α angle
63.47
°
β angle
87.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5(AlAg6)2
Ca
5.00 · 26.3%
Al
2.00 · 10.5%
Ag
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0717
eV/atom
Formation energy
-0.1973
eV/atom
Corrected total energy
-55.4645
eV
Raw total energy
-55.4645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0537
eV
DOS at Fermi level
8.9180
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_38_spg12

Decomposition

CaAlAg4 Ca2AlAg3 Ca2Ag7

Computed at

2023-06-23 01:55:47.170482

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: agm005684860).

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 agm005684860
data_agm005684860
_cell_length_a     6.93740
_cell_length_b     7.74336
_cell_length_c     8.66934
_cell_angle_alpha  63.47462
_cell_angle_beta   87.70861
_cell_angle_gamma  90.00000
_cell_volume       416.26873
_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 0.56518 0.75784 0.48431 1.00000
  Ca2 Ca 0.04225 0.69729 0.60542 1.00000
  Ca3 Ca 0.50000 0.00000 0.00000 1.00000
  Ca4 Ca 0.95775 0.30271 0.39458 1.00000
  Ca5 Ca 0.43482 0.24216 0.51569 1.00000
  Al1 Al 0.00000 0.70013 0.00000 1.00000
  Al2 Al 1.00000 0.29987 1.00000 1.00000
  Ag1 Ag 0.09600 0.09143 0.81714 1.00000
  Ag2 Ag 0.75932 0.32695 0.71833 1.00000
  Ag3 Ag 0.75932 0.95472 0.71833 1.00000
  Ag4 Ag 0.34836 0.40532 0.79565 1.00000
  Ag5 Ag 0.34836 0.79903 0.79565 1.00000
  Ag6 Ag 0.69438 0.55549 0.88902 1.00000
  Ag7 Ag 0.30562 0.44451 0.11098 1.00000
  Ag8 Ag 0.65164 0.59468 0.20435 1.00000
  Ag9 Ag 0.65164 0.20097 0.20435 1.00000
  Ag10 Ag 0.24068 0.67305 0.28167 1.00000
  Ag11 Ag 0.24068 0.04528 0.28167 1.00000
  Ag12 Ag 0.90400 0.90857 0.18286 1.00000
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