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Sr2AlCuAg6

Alexandria ALEX

Alex-ID: agm004929720 · Space group: R-3m (#166)

Basic Information

Formula
Sr2AlCuAg6
Alex-ID
agm004929720
Elements
4
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
241.99
ų
Cell a
7.0010
Å
Cell b
7.0408
Å
Cell c
6.9398
Å
α angle
59.31
°
β angle
60.77
°
γ angle
90.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2AlCuAg6
Sr
2.00 · 20.0%
Al
1.00 · 10.0%
Cu
1.00 · 10.0%
Ag
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1327
eV/atom
Formation energy
-0.1023
eV/atom
Corrected total energy
-29.4154
eV
Raw total energy
-29.4154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0656
eV
DOS at Fermi level
3.2708
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_413_spg2

Decomposition

SrAg5 SrAlAg4 SrAg2 SrAl6Cu7

Computed at

2022-07-17 17:17:48.771702

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: agm004929720).

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 agm004929720
data_agm004929720
_cell_length_a     7.00098
_cell_length_b     7.04079
_cell_length_c     6.93984
_cell_angle_alpha  59.31089
_cell_angle_beta   60.76874
_cell_angle_gamma  90.06938
_cell_volume       241.99340
_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 0.70355 0.29109 0.41792 1.00000
  Sr2 Sr 0.29645 0.70891 0.58207 1.00000
  Al1 Al 1.00000 1.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 0.15604 0.25327 0.49275 1.00000
  Ag2 Ag 0.74318 0.83773 0.91253 1.00000
  Ag3 Ag 0.25610 0.74971 0.08746 1.00000
  Ag4 Ag 0.74390 0.25029 0.91254 1.00000
  Ag5 Ag 0.25681 0.16227 0.08748 1.00000
  Ag6 Ag 0.84396 0.74673 0.50725 1.00000
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