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Ba3Sr6Ag

Alexandria ALEX

Alex-ID: agm006014550 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Ba3Sr6Ag
Alex-ID
agm006014550
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
1,062.58
ų
Cell a
4.2259
Å
Cell b
14.5114
Å
Cell c
19.0104
Å
α angle
114.29
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Sr6Ag
Ba
6.00 · 30.0%
Sr
12.00 · 60.0%
Ag
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0823
eV/atom
Formation energy
0.0148
eV/atom
Corrected total energy
-37.2166
eV
Raw total energy
-37.2166
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
26.6213
Total magnetisation
0.0046
μB

Additional Information

Prototype ID

AB3C6_293_spg11

Decomposition

Ba15Sr Sr3Ag Sr

Computed at

2023-09-22 07:43:32

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: agm006014550).

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 agm006014550
data_agm006014550
_cell_length_a     4.22586
_cell_length_b     14.51142
_cell_length_c     19.01044
_cell_angle_alpha  114.29008
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1062.58018
_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 0.75000 0.35003 0.83080 1.00000
  Ba2 Ba 0.25000 0.64997 0.16920 1.00000
  Ba3 Ba 0.75000 0.63505 0.51049 1.00000
  Ba4 Ba 0.25000 0.36495 0.48951 1.00000
  Ba5 Ba 0.75000 0.13886 0.07843 1.00000
  Ba6 Ba 0.25000 0.86114 0.92157 1.00000
  Sr1 Sr 0.75000 0.55620 0.72439 1.00000
  Sr2 Sr 0.25000 0.44380 0.27561 1.00000
  Sr3 Sr 0.75000 0.87876 0.14164 1.00000
  Sr4 Sr 0.25000 0.12124 0.85836 1.00000
  Sr5 Sr 0.75000 0.39291 0.04807 1.00000
  Sr6 Sr 0.25000 0.60709 0.95193 1.00000
  Sr7 Sr 0.75000 0.77431 0.36212 1.00000
  Sr8 Sr 0.25000 0.22569 0.63788 1.00000
  Sr9 Sr 0.75000 0.06699 0.42777 1.00000
  Sr10 Sr 0.25000 0.93301 0.57223 1.00000
  Sr11 Sr 0.75000 0.86114 0.72846 1.00000
  Sr12 Sr 0.25000 0.13886 0.27154 1.00000
  Ag1 Ag 0.75000 0.09292 0.70614 1.00000
  Ag2 Ag 0.25000 0.90708 0.29386 1.00000
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