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Ca3Al2Au7

Alexandria ALEX

Alex-ID: agm024497125 · Space group: R-3m (#166)

Basic Information

Formula
Ca3Al2Au7
Alex-ID
agm024497125
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
251.99
ų
Cell a
9.2988
Å
Cell b
9.2988
Å
Cell c
9.2988
Å
α angle
36.28
°
β angle
36.28
°
γ angle
36.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Al2Au7
Ca
3.00 · 25.0%
Al
2.00 · 16.7%
Au
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0903
eV/atom
Formation energy
-0.5874
eV/atom
Corrected total energy
-43.4878
eV
Raw total energy
-43.4878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9547
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_68_spg146

Decomposition

Ca3Al3Au8 Ca3Au5

Computed at

2025-05-15 09:14:05

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: agm024497125).

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 agm024497125
data_agm024497125
_cell_length_a     9.29882
_cell_length_b     9.29882
_cell_length_c     9.29882
_cell_angle_alpha  36.28452
_cell_angle_beta   36.28452
_cell_angle_gamma  36.28452
_cell_volume       251.99350
_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
  Ca2 Ca 0.14223 0.14223 0.14223 1.00000
  Ca3 Ca 0.85777 0.85777 0.85777 1.00000
  Al1 Al 0.33294 0.33294 0.33294 1.00000
  Al2 Al 0.66706 0.66706 0.66706 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
  Au2 Au 0.07482 0.57922 0.57922 1.00000
  Au3 Au 0.57922 0.57922 0.07482 1.00000
  Au4 Au 0.57922 0.07482 0.57922 1.00000
  Au5 Au 0.92518 0.42078 0.42078 1.00000
  Au6 Au 0.42078 0.92518 0.42078 1.00000
  Au7 Au 0.42078 0.42078 0.92518 1.00000
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