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Al2AuC

Alexandria ALEX

Alex-ID: agm002808341 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
Al2AuC
Alex-ID
agm002808341
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
131.20
ų
Cell a
5.6469
Å
Cell b
5.6469
Å
Cell c
5.7335
Å
α angle
60.50
°
β angle
60.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2AuC
C
2.00 · 25.0%
Au
2.00 · 25.0%
Al
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3664
eV/atom
Formation energy
0.0521
eV/atom
Corrected total energy
-39.5679
eV
Raw total energy
-39.5679
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8786
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_147_spg122

Decomposition

Al2Au C

Computed at

2016-01-13 09:01:31

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: agm002808341).

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 agm002808341
data_agm002808341
_cell_length_a     5.64687
_cell_length_b     5.64687
_cell_length_c     5.73354
_cell_angle_alpha  60.49884
_cell_angle_beta   60.49884
_cell_angle_gamma  90.00000
_cell_volume       131.20290
_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
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.25000 0.75000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.75000 0.25000 0.50000 1.00000
  Al1 Al 0.52789 0.12500 0.25000 1.00000
  Al2 Al 0.22211 0.62500 0.25000 1.00000
  Al3 Al 0.37500 0.47211 0.75000 1.00000
  Al4 Al 0.87500 0.77789 0.75000 1.00000
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