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Ca2AlAu2

Alexandria ALEX

Alex-ID: agm002249503 · Space group: Immm (#71)

Basic Information

Formula
Ca2AlAu2
Alex-ID
agm002249503
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
118.56
ų
Cell a
4.3459
Å
Cell b
5.8534
Å
Cell c
5.8534
Å
α angle
62.06
°
β angle
68.21
°
γ angle
68.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2AlAu2
Ca
2.00 · 40.0%
Au
2.00 · 40.0%
Al
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0470
eV/atom
Formation energy
-0.6937
eV/atom
Corrected total energy
-17.7728
eV
Raw total energy
-17.7728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8049
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2_spg71

Decomposition

CaAlAu CaAu

Computed at

2018-08-26 05:59:56

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: agm002249503).

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 agm002249503
data_agm002249503
_cell_length_a     4.34594
_cell_length_b     5.85342
_cell_length_c     5.85342
_cell_angle_alpha  62.05976
_cell_angle_beta   68.20847
_cell_angle_gamma  68.20847
_cell_volume       118.56092
_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 0.80222 0.69778 0.69778 1.00000
  Ca2 Ca 0.19778 0.30222 0.30222 1.00000
  Au1 Au 0.50000 0.25934 0.74066 1.00000
  Au2 Au 0.50000 0.74066 0.25934 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
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