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Ba4Sr8Ag

Alexandria ALEX

Alex-ID: agm097979176 · Space group: Pm (#6)

Basic Information

Formula
Ba4Sr8Ag
Alex-ID
agm097979176
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
723.80
ų
Cell a
4.4367
Å
Cell b
15.1273
Å
Cell c
12.9984
Å
α angle
56.07
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Sr8Ag
Ba
4.00 · 30.8%
Sr
8.00 · 61.5%
Ag
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0337
eV/atom
Formation energy
-0.0183
eV/atom
Corrected total energy
-24.2956
eV
Raw total energy
-24.2956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.4317
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_978_spg1

Decomposition

Ba15Sr Sr3Ag Sr

Computed at

2025-06-19 04:30:59

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: agm097979176).

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 agm097979176
data_agm097979176
_cell_length_a     4.43665
_cell_length_b     15.12729
_cell_length_c     12.99838
_cell_angle_alpha  56.06584
_cell_angle_beta   89.99875
_cell_angle_gamma  89.99888
_cell_volume       723.79571
_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
  Ba1 Ba 0.07682 0.13416 0.89844 1.00000
  Ba2 Ba 0.07691 0.62387 0.91028 1.00000
  Ba3 Ba 0.07695 0.46444 0.57690 1.00000
  Ba4 Ba 0.07694 0.96455 0.57841 1.00000
  Sr1 Sr 0.57700 0.05000 0.24880 1.00000
  Sr2 Sr 0.57696 0.54246 0.24343 1.00000
  Sr3 Sr 0.57695 0.71448 0.57492 1.00000
  Sr4 Sr 0.57698 0.21874 0.56297 1.00000
  Sr5 Sr 0.07683 0.78552 0.25276 1.00000
  Sr6 Sr 0.07701 0.29848 0.24089 1.00000
  Sr7 Sr 0.57696 0.37805 0.91447 1.00000
  Sr8 Sr 0.57694 0.87038 0.91197 1.00000
  Ag1 Ag 0.57676 0.95489 0.08577 1.00000
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