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Ca3Al8Au3

Alexandria ALEX

Alex-ID: agm005688246 · Space group: C2/m (#12)

Basic Information

Formula
Ca3Al8Au3
Alex-ID
agm005688246
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
276.84
ų
Cell a
4.4502
Å
Cell b
8.3041
Å
Cell c
8.3912
Å
α angle
70.86
°
β angle
74.62
°
γ angle
74.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Al8Au3
Ca
3.00 · 21.4%
Al
8.00 · 57.1%
Au
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0329
eV/atom
Formation energy
-0.4812
eV/atom
Corrected total energy
-52.5391
eV
Raw total energy
-52.5391
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5238
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

CaAl2Au CaAl3Au

Computed at

2023-06-29 09:20:32.256171

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: agm005688246).

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 agm005688246
data_agm005688246
_cell_length_a     4.45018
_cell_length_b     8.30414
_cell_length_c     8.39119
_cell_angle_alpha  70.86218
_cell_angle_beta   74.62294
_cell_angle_gamma  74.45770
_cell_volume       276.83676
_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 0.28955 0.71069 0.71022 1.00000
  Ca2 Ca 0.71045 0.28931 0.28978 1.00000
  Ca3 Ca 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.14044 0.14500 0.57411 1.00000
  Al2 Al 0.85956 0.85500 0.42589 1.00000
  Al3 Al 0.85391 0.42827 0.86391 1.00000
  Al4 Al 0.14609 0.57173 0.13609 1.00000
  Al5 Al 0.49977 0.67680 0.32366 1.00000
  Al6 Al 0.50023 0.32320 0.67634 1.00000
  Al7 Al 0.34364 0.02524 0.28748 1.00000
  Al8 Al 0.65636 0.97476 0.71252 1.00000
  Au1 Au 0.00000 0.50000 0.50000 1.00000
  Au2 Au 0.64968 0.70908 0.99155 1.00000
  Au3 Au 0.35032 0.29092 0.00845 1.00000
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