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Sr2Al(PbAu2)2

Alexandria ALEX

Alex-ID: agm004569151 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr2Al(PbAu2)2
Alex-ID
agm004569151
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
232.35
ų
Cell a
6.8513
Å
Cell b
6.8513
Å
Cell c
6.8513
Å
α angle
92.65
°
β angle
118.48
°
γ angle
118.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Al(PbAu2)2
Sr
2.00 · 22.2%
Al
1.00 · 11.1%
Pb
2.00 · 22.2%
Au
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1096
eV/atom
Formation energy
-0.4517
eV/atom
Corrected total energy
-31.7163
eV
Raw total energy
-31.7163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2420
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

SrAu2 SrPbAu SrAl2Au3 Pb

Computed at

2022-06-19 09:59:08.638415

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: agm004569151).

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 agm004569151
data_agm004569151
_cell_length_a     6.85127
_cell_length_b     6.85127
_cell_length_c     6.85127
_cell_angle_alpha  92.65070
_cell_angle_beta   118.48160
_cell_angle_gamma  118.48160
_cell_volume       232.35457
_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 0.50000 0.75000 0.25000 1.00000
  Sr2 Sr 0.50000 0.25000 0.75000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.00000 0.68532 0.68532 1.00000
  Pb2 Pb 1.00000 0.31468 0.31468 1.00000
  Au1 Au 0.00000 0.74506 0.25494 1.00000
  Au2 Au 0.49012 0.74506 0.74506 1.00000
  Au3 Au 0.00000 0.25494 0.74506 1.00000
  Au4 Au 0.50988 0.25494 0.25494 1.00000
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