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AcGa2SnAu5

Alexandria ALEX

Alex-ID: agm005170579 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
AcGa2SnAu5
Alex-ID
agm005170579
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
200.61
ų
Cell a
5.1321
Å
Cell b
5.1321
Å
Cell c
7.6168
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcGa2SnAu5
Ac
1.00 · 11.1%
Ga
2.00 · 22.2%
Sn
1.00 · 11.1%
Au
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1032
eV/atom
Formation energy
-0.3445
eV/atom
Corrected total energy
-33.6570
eV
Raw total energy
-33.6570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5336
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_196_spg123

Decomposition

GaAu AcAu3 AcGa2Au3 SnAu

Computed at

2023-01-21 00:47:47.762061

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: agm005170579).

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 agm005170579
data_agm005170579
_cell_length_a     5.13211
_cell_length_b     5.13211
_cell_length_c     7.61677
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       200.61500
_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
  Ac1 Ac 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.50000 0.50000 0.16166 1.00000
  Ga2 Ga 0.50000 0.50000 0.83834 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.00000 0.50000 0.23259 1.00000
  Au2 Au 0.50000 0.00000 0.23259 1.00000
  Au3 Au 0.00000 0.50000 0.76741 1.00000
  Au4 Au 0.50000 0.00000 0.76741 1.00000
  Au5 Au 0.50000 0.50000 0.50000 1.00000
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