Navigation

HEAS Data Platform · Materials Science Database

Ca3(Al2Au)2

Alexandria ALEX

Alex-ID: agm005656670 · Space group: C2/m (#12)

Basic Information

Formula
Ca3(Al2Au)2
Alex-ID
agm005656670
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
209.18
ų
Cell a
4.4492
Å
Cell b
5.9202
Å
Cell c
9.3064
Å
α angle
67.95
°
β angle
76.17
°
γ angle
67.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3(Al2Au)2
Ca
3.00 · 33.3%
Al
4.00 · 44.4%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0709
eV/atom
Formation energy
-0.5034
eV/atom
Corrected total energy
-32.0733
eV
Raw total energy
-32.0733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0362
eV
DOS at Fermi level
4.3302
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_33_spg2

Decomposition

CaAlAu CaAl2

Computed at

2023-06-26 17:13:09.214280

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: agm005656670).

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 agm005656670
data_agm005656670
_cell_length_a     4.44921
_cell_length_b     5.92020
_cell_length_c     9.30638
_cell_angle_alpha  67.94857
_cell_angle_beta   76.17006
_cell_angle_gamma  67.92837
_cell_volume       209.17572
_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 0.37677 0.55353 0.69292 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  Ca3 Ca 0.62323 0.44647 0.30708 1.00000
  Al1 Al 0.27336 0.38739 0.06590 1.00000
  Al2 Al 0.72664 0.61261 0.93410 1.00000
  Al3 Al 0.11223 0.20800 0.56753 1.00000
  Al4 Al 0.88777 0.79200 0.43247 1.00000
  Au1 Au 0.33543 0.00973 0.31942 1.00000
  Au2 Au 0.66457 0.99027 0.68058 1.00000
Get direct link