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Ca2Al2Cu5Ag

Alexandria ALEX

Alex-ID: agm005138728 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ca2Al2Cu5Ag
Alex-ID
agm005138728
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
351.96
ų
Cell a
3.4273
Å
Cell b
10.1337
Å
Cell c
10.1337
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Al2Cu5Ag
Ca
4.00 · 20.0%
Al
4.00 · 20.0%
Cu
10.00 · 50.0%
Ag
2.00 · 10.0%

Energy & Stability

Energy above hull
0.2299
eV/atom
Formation energy
-0.0025
eV/atom
Corrected total energy
-70.3417
eV
Raw total energy
-70.3417
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0820
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

CaAg2 Ca2Al11Cu15 CaAlCu4 CaAg

Computed at

2022-07-24 14:08:47.936213

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: agm005138728).

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 agm005138728
data_agm005138728
_cell_length_a     3.42730
_cell_length_b     10.13372
_cell_length_c     10.13372
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       351.95689
_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 0.67727 0.17727 1.00000
  Ca2 Ca 0.00000 0.32273 0.82273 1.00000
  Ca3 Ca 0.00000 0.17727 0.32273 1.00000
  Ca4 Ca 0.00000 0.82273 0.67727 1.00000
  Al1 Al 0.00000 0.12054 0.62054 1.00000
  Al2 Al 0.00000 0.87946 0.37946 1.00000
  Al3 Al 0.00000 0.62054 0.87946 1.00000
  Al4 Al 0.00000 0.37946 0.12054 1.00000
  Cu1 Cu 0.50000 0.20092 0.05550 1.00000
  Cu2 Cu 0.50000 0.79908 0.94450 1.00000
  Cu3 Cu 0.50000 0.05550 0.79908 1.00000
  Cu4 Cu 0.50000 0.70092 0.44450 1.00000
  Cu5 Cu 0.50000 0.94450 0.20092 1.00000
  Cu6 Cu 0.50000 0.29908 0.55550 1.00000
  Cu7 Cu 0.50000 0.55550 0.70092 1.00000
  Cu8 Cu 0.50000 0.44450 0.29908 1.00000
  Cu9 Cu 0.50000 0.50000 0.00000 1.00000
  Cu10 Cu 0.50000 0.00000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.50000 1.00000
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