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CaAl2CuAu5

Alexandria ALEX

Alex-ID: agm005178308 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
CaAl2CuAu5
Alex-ID
agm005178308
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
188.08
ų
Cell a
4.7694
Å
Cell b
5.8033
Å
Cell c
7.7643
Å
α angle
111.95
°
β angle
107.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAl2CuAu5
Ca
1.00 · 11.1%
Al
2.00 · 22.2%
Cu
1.00 · 11.1%
Au
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2116
eV/atom
Formation energy
-0.2787
eV/atom
Corrected total energy
-32.5483
eV
Raw total energy
-32.5483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0697
eV
DOS at Fermi level
3.5495
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_40_spg71

Decomposition

AlCu2Au Ca2(AlAu3)3

Computed at

2023-01-06 13:02:58.858257

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: agm005178308).

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 agm005178308
data_agm005178308
_cell_length_a     4.76937
_cell_length_b     5.80334
_cell_length_c     7.76426
_cell_angle_alpha  111.94528
_cell_angle_beta   107.88672
_cell_angle_gamma  90.00000
_cell_volume       188.08472
_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 0.50000 0.00000 1.00000
  Al1 Al 0.18543 0.18543 0.37085 1.00000
  Al2 Al 0.81457 0.81457 0.62915 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Au1 Au 0.66164 0.91082 0.32328 1.00000
  Au2 Au 0.33836 0.08918 0.67672 1.00000
  Au3 Au 0.33836 0.58754 0.67672 1.00000
  Au4 Au 0.66164 0.41246 0.32328 1.00000
  Au5 Au 0.00000 0.00000 0.00000 1.00000
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