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Sr(AcAg2)2

Alexandria ALEX

Alex-ID: agm006010730 · Space group: R-3m (#166)

Basic Information

Formula
Sr(AcAg2)2
Alex-ID
agm006010730
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
228.42
ų
Cell a
5.4321
Å
Cell b
5.4321
Å
Cell c
9.4728
Å
α angle
73.34
°
β angle
73.34
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(AcAg2)2
Sr
1.00 · 14.3%
Ac
2.00 · 28.6%
Ag
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2286
eV/atom
Formation energy
-0.0657
eV/atom
Corrected total energy
-21.7714
eV
Raw total energy
-21.7714
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0196
eV
DOS at Fermi level
7.2704
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

AcAg AcAg2 SrAg

Computed at

2023-10-16 02:53:27

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: agm006010730).

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 agm006010730
data_agm006010730
_cell_length_a     5.43208
_cell_length_b     5.43208
_cell_length_c     9.47276
_cell_angle_alpha  73.33826
_cell_angle_beta   73.33824
_cell_angle_gamma  59.99999
_cell_volume       228.41752
_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 0.00000 0.00000 0.00000 1.00000
  Ac1 Ac 0.75860 0.75860 0.72419 1.00000
  Ac2 Ac 0.24140 0.24140 0.27581 1.00000
  Ag1 Ag 0.87942 0.87942 0.36173 1.00000
  Ag2 Ag 0.12058 0.12058 0.63827 1.00000
  Ag3 Ag 0.63014 0.63014 0.10959 1.00000
  Ag4 Ag 0.36986 0.36986 0.89041 1.00000
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