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Ba5Ag2

Alexandria ALEX

Alex-ID: agm003288403 · Space group: C2/c (#15)

Basic Information

Formula
Ba5Ag2
Alex-ID
agm003288403
Elements
2
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
674.36
ų
Cell a
7.8017
Å
Cell b
8.8346
Å
Cell c
10.6153
Å
α angle
97.14
°
β angle
111.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5Ag2
Ba
10.00 · 71.4%
Ag
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-0.1518
eV/atom
Corrected total energy
-32.7579
eV
Raw total energy
-32.7579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0179
eV
DOS at Fermi level
18.0305
Total magnetisation
0.0025
μB

Additional Information

Prototype ID

A2B5_42_spg15

Decomposition

Ba3Ag2 Ba

Computed at

2022-01-15 18:30:37.470106

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: agm003288403).

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 agm003288403
data_agm003288403
_cell_length_a     7.80171
_cell_length_b     8.83457
_cell_length_c     10.61527
_cell_angle_alpha  97.14110
_cell_angle_beta   111.56005
_cell_angle_gamma  90.00000
_cell_volume       674.35694
_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 0.19697 0.41944 0.18926 1.00000
  Ba2 Ba 0.00771 0.08056 0.81074 1.00000
  Ba3 Ba 0.20575 0.68487 0.56800 1.00000
  Ba4 Ba 0.63775 0.81513 0.43200 1.00000
  Ba5 Ba 0.79425 0.31513 0.43200 1.00000
  Ba6 Ba 0.36225 0.18487 0.56800 1.00000
  Ba7 Ba 0.99229 0.91944 0.18926 1.00000
  Ba8 Ba 0.80303 0.58056 0.81074 1.00000
  Ba9 Ba 0.58315 0.25000 1.00000 1.00000
  Ba10 Ba 0.41685 0.75000 0.00000 1.00000
  Ag1 Ag 0.19452 0.42031 0.78123 1.00000
  Ag2 Ag 0.41329 0.07969 0.21877 1.00000
  Ag3 Ag 0.80548 0.57969 0.21877 1.00000
  Ag4 Ag 0.58671 0.92031 0.78123 1.00000
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