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Ca(Ag3Au2)2

Alexandria ALEX

Alex-ID: agm003662004 · Space group: I-42m (#121)

Basic Information

Formula
Ca(Ag3Au2)2
Alex-ID
agm003662004
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
245.39
ų
Cell a
7.0993
Å
Cell b
7.0993
Å
Cell c
7.0993
Å
α angle
86.77
°
β angle
121.88
°
γ angle
121.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Ag3Au2)2
Ca
1.00 · 9.1%
Ag
6.00 · 54.5%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2599
eV/atom
Formation energy
0.0363
eV/atom
Corrected total energy
-31.8197
eV
Raw total energy
-31.8197
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0374
eV
DOS at Fermi level
5.0389
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Ag7Au2 Ca14Au51 Ag

Computed at

2022-04-08 10:30:27.191472

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: agm003662004).

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 agm003662004
data_agm003662004
_cell_length_a     7.09935
_cell_length_b     7.09935
_cell_length_c     7.09935
_cell_angle_alpha  86.77183
_cell_angle_beta   121.88096
_cell_angle_gamma  121.88096
_cell_volume       245.39443
_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
  Ag1 Ag 0.00000 0.75413 0.45072 1.00000
  Ag2 Ag 0.00000 0.45072 0.75413 1.00000
  Ag3 Ag 0.69659 0.24587 0.24587 1.00000
  Ag4 Ag 0.50000 0.00000 0.50000 1.00000
  Ag5 Ag 0.30341 0.54928 0.54928 1.00000
  Ag6 Ag 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.00000 0.09977 0.58255 1.00000
  Au2 Au 0.51722 0.41745 0.41745 1.00000
  Au3 Au 0.00000 0.58255 0.09977 1.00000
  Au4 Au 0.48278 0.90023 0.90023 1.00000
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