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CaAl2SiAu5

Alexandria ALEX

Alex-ID: agm005178102 · Space group: Immm (#71)

Basic Information

Formula
CaAl2SiAu5
Alex-ID
agm005178102
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
189.44
ų
Cell a
4.7345
Å
Cell b
5.9114
Å
Cell c
7.7560
Å
α angle
112.40
°
β angle
107.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAl2SiAu5
Ca
1.00 · 11.1%
Al
2.00 · 22.2%
Si
1.00 · 11.1%
Au
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1976
eV/atom
Formation energy
-0.2902
eV/atom
Corrected total energy
-33.9151
eV
Raw total energy
-33.9151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0184
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_40_spg71

Decomposition

Ca2(AlAu3)3 AlAu Si

Computed at

2023-01-06 13:12:10.303841

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: agm005178102).

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 agm005178102
data_agm005178102
_cell_length_a     4.73454
_cell_length_b     5.91139
_cell_length_c     7.75599
_cell_angle_alpha  112.40092
_cell_angle_beta   107.77130
_cell_angle_gamma  90.00000
_cell_volume       189.44071
_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 0.19104 0.19104 0.38208 1.00000
  Al2 Al 0.80896 0.80896 0.61792 1.00000
  Si1 Si 0.50000 0.00000 0.00000 1.00000
  Au1 Au 0.65534 0.90134 0.31069 1.00000
  Au2 Au 0.34466 0.09866 0.68931 1.00000
  Au3 Au 0.34466 0.59065 0.68931 1.00000
  Au4 Au 0.65534 0.40935 0.31069 1.00000
  Au5 Au 0.00000 0.00000 0.00000 1.00000
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