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Ca(Al2Au3)2

Alexandria ALEX

Alex-ID: agm003662261 · Space group: I-42m (#121)

Basic Information

Formula
Ca(Al2Au3)2
Alex-ID
agm003662261
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
221.60
ų
Cell a
6.8036
Å
Cell b
6.8036
Å
Cell c
6.8036
Å
α angle
89.45
°
β angle
120.32
°
γ angle
120.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Al2Au3)2
Ca
1.00 · 9.1%
Al
4.00 · 36.4%
Au
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1369
eV/atom
Formation energy
-0.3766
eV/atom
Corrected total energy
-40.7906
eV
Raw total energy
-40.7906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1050
eV
DOS at Fermi level
5.5474
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

AlAu Ca2(AlAu3)3 Al2Au

Computed at

2022-04-26 11:59:38.455017

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: agm003662261).

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 agm003662261
data_agm003662261
_cell_length_a     6.80362
_cell_length_b     6.80362
_cell_length_c     6.80362
_cell_angle_alpha  89.44637
_cell_angle_beta   120.32015
_cell_angle_gamma  120.32015
_cell_volume       221.60306
_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
  Al1 Al 0.00000 0.24417 0.56757 1.00000
  Al2 Al 0.67661 0.43243 0.43243 1.00000
  Al3 Al 0.00000 0.56757 0.24417 1.00000
  Al4 Al 0.32339 0.75583 0.75583 1.00000
  Au1 Au 0.00000 0.88692 0.48246 1.00000
  Au2 Au 0.00000 0.48246 0.88692 1.00000
  Au3 Au 0.59554 0.11308 0.11308 1.00000
  Au4 Au 0.50000 0.00000 0.50000 1.00000
  Au5 Au 0.40446 0.51754 0.51754 1.00000
  Au6 Au 0.50000 0.50000 0.00000 1.00000
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