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Ca2Al3Au

Alexandria ALEX

Alex-ID: agm020122567 · Space group: Cm (#8)

Basic Information

Formula
Ca2Al3Au
Alex-ID
agm020122567
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
133.91
ų
Cell a
5.8232
Å
Cell b
5.8232
Å
Cell c
7.3810
Å
α angle
52.02
°
β angle
127.98
°
γ angle
133.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Al3Au
Ca
2.00 · 33.3%
Al
3.00 · 50.0%
Au
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0309
eV/atom
Formation energy
-0.4834
eV/atom
Corrected total energy
-21.4185
eV
Raw total energy
-21.4185
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0658
eV
DOS at Fermi level
3.6383
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1923_spg8

Decomposition

CaAlAu CaAl2

Computed at

2025-04-15 03:55:08

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: agm020122567).

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 agm020122567
data_agm020122567
_cell_length_a     5.82319
_cell_length_b     5.82319
_cell_length_c     7.38103
_cell_angle_alpha  52.01647
_cell_angle_beta   127.98353
_cell_angle_gamma  133.98629
_cell_volume       133.91093
_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 0.94762 0.05238 0.69717 1.00000
  Ca2 Ca 0.05033 0.94967 0.30099 1.00000
  Al1 Al 0.34529 0.65471 0.29229 1.00000
  Al2 Al 0.33076 0.66924 0.89816 1.00000
  Al3 Al 0.66381 0.33619 0.09620 1.00000
  Au1 Au 0.66367 0.33633 0.71519 1.00000
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