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BaSr3Ag4

Alexandria ALEX

Alex-ID: agm005231409 · Space group: Pm (#6)

Basic Information

Formula
BaSr3Ag4
Alex-ID
agm005231409
Elements
3
Sites
8
Space group
Pm (#6)
Crystal system
monoclinic
Volume
267.08
ų
Cell a
4.8581
Å
Cell b
6.5013
Å
Cell c
8.4570
Å
α angle
89.31
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSr3Ag4
Ba
1.00 · 12.5%
Sr
3.00 · 37.5%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-0.2960
eV/atom
Corrected total energy
-20.7644
eV
Raw total energy
-20.7644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1770
eV
DOS at Fermi level
5.3677
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_67_spg6

Decomposition

SrAg BaAg

Computed at

2023-04-21 02:24:02.137638

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: agm005231409).

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 agm005231409
data_agm005231409
_cell_length_a     4.85808
_cell_length_b     6.50126
_cell_length_c     8.45698
_cell_angle_alpha  89.31445
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       267.08322
_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 0.00000 0.13313 0.31952 1.00000
  Sr1 Sr 0.00000 0.36729 0.82073 1.00000
  Sr2 Sr 0.50000 0.86606 0.68363 1.00000
  Sr3 Sr 0.50000 0.63247 0.17854 1.00000
  Ag1 Ag 0.00000 0.62533 0.47078 1.00000
  Ag2 Ag 0.00000 0.87076 0.95901 1.00000
  Ag3 Ag 0.50000 0.38538 0.54333 1.00000
  Ag4 Ag 0.50000 0.11958 0.02446 1.00000
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