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CaAl2GaAu5

Alexandria ALEX

Alex-ID: agm005178489 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
CaAl2GaAu5
Alex-ID
agm005178489
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
193.44
ų
Cell a
4.8002
Å
Cell b
5.8291
Å
Cell c
7.8770
Å
α angle
111.72
°
β angle
107.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAl2GaAu5
Ca
1.00 · 11.1%
Al
2.00 · 22.2%
Ga
1.00 · 11.1%
Au
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1937
eV/atom
Formation energy
-0.3157
eV/atom
Corrected total energy
-31.7507
eV
Raw total energy
-31.7507
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0207
eV
DOS at Fermi level
3.1830
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_40_spg71

Decomposition

Ca(GaAu)2 AlGaAu Ca2(AlAu3)3 Ga2Au

Computed at

2023-01-06 12:59:42.597859

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: agm005178489).

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 agm005178489
data_agm005178489
_cell_length_a     4.80017
_cell_length_b     5.82911
_cell_length_c     7.87700
_cell_angle_alpha  111.71615
_cell_angle_beta   107.73984
_cell_angle_gamma  90.00000
_cell_volume       193.43584
_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 0.50000 0.00000 1.00000
  Al1 Al 0.18482 0.18482 0.36965 1.00000
  Al2 Al 0.81518 0.81518 0.63035 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Au1 Au 0.66398 0.91168 0.32797 1.00000
  Au2 Au 0.33602 0.08832 0.67203 1.00000
  Au3 Au 0.33602 0.58372 0.67203 1.00000
  Au4 Au 0.66398 0.41628 0.32797 1.00000
  Au5 Au 0.00000 0.00000 0.00000 1.00000
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