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SrGaAu2

Alexandria ALEX

Alex-ID: agm014531723 · Space group: Pnma (#62)

Basic Information

Formula
SrGaAu2
Alex-ID
agm014531723
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
382.37
ų
Cell a
4.6161
Å
Cell b
7.5776
Å
Cell c
10.9312
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrGaAu2
Sr
4.00 · 25.0%
Ga
4.00 · 25.0%
Au
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-0.6406
eV/atom
Corrected total energy
-55.3436
eV
Raw total energy
-55.3436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4064
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8997_spg2

Decomposition

SrAu2 Sr(GaAu)2

Computed at

2025-02-27 06:04:24

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: agm014531723).

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 agm014531723
data_agm014531723
_cell_length_a     4.61614
_cell_length_b     7.57758
_cell_length_c     10.93123
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       382.36557
_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
  Sr1 Sr 0.25000 0.65900 0.36769 1.00000
  Sr2 Sr 0.25000 0.15900 0.13231 1.00000
  Sr3 Sr 0.75000 0.34100 0.63231 1.00000
  Sr4 Sr 0.75000 0.84100 0.86769 1.00000
  Ga1 Ga 0.75000 0.02847 0.39164 1.00000
  Ga2 Ga 0.25000 0.97153 0.60836 1.00000
  Ga3 Ga 0.75000 0.52847 0.10836 1.00000
  Ga4 Ga 0.25000 0.47153 0.89164 1.00000
  Au1 Au 0.25000 0.70665 0.06766 1.00000
  Au2 Au 0.75000 0.29335 0.93234 1.00000
  Au3 Au 0.25000 0.20665 0.43234 1.00000
  Au4 Au 0.75000 0.79335 0.56766 1.00000
  Au5 Au 0.25000 0.14133 0.81046 1.00000
  Au6 Au 0.75000 0.35867 0.31046 1.00000
  Au7 Au 0.25000 0.64133 0.68954 1.00000
  Au8 Au 0.75000 0.85867 0.18954 1.00000
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