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SrAlAg

Alexandria ALEX

Alex-ID: agm002197752 · Space group: Pnma (#62)

Basic Information

Formula
SrAlAg
Alex-ID
agm002197752
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
302.55
ų
Cell a
4.7790
Å
Cell b
7.7374
Å
Cell c
8.1821
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrAlAg
Sr
4.00 · 33.3%
Al
4.00 · 33.3%
Ag
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0355
eV/atom
Formation energy
-0.2577
eV/atom
Corrected total energy
-36.2370
eV
Raw total energy
-36.2370
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0533
eV
DOS at Fermi level
6.2542
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_23_spg62

Decomposition

SrAl3Ag SrAg

Computed at

2018-07-16 16:36:32

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: agm002197752).

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 agm002197752
data_agm002197752
_cell_length_a     4.77899
_cell_length_b     7.73740
_cell_length_c     8.18211
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       302.54952
_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 0.01566 0.68394 1.00000
  Sr2 Sr 0.25000 0.51566 0.81606 1.00000
  Sr3 Sr 0.75000 0.98434 0.31606 1.00000
  Sr4 Sr 0.75000 0.48434 0.18394 1.00000
  Al1 Al 0.75000 0.84733 0.93138 1.00000
  Al2 Al 0.25000 0.15267 0.06862 1.00000
  Al3 Al 0.25000 0.65267 0.43138 1.00000
  Al4 Al 0.75000 0.34733 0.56862 1.00000
  Ag1 Ag 0.25000 0.79933 0.11040 1.00000
  Ag2 Ag 0.75000 0.20067 0.88960 1.00000
  Ag3 Ag 0.75000 0.70067 0.61040 1.00000
  Ag4 Ag 0.25000 0.29933 0.38960 1.00000
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