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Ba3Ag

Alexandria ALEX

Alex-ID: agm005489787 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
Ba3Ag
Alex-ID
agm005489787
Elements
2
Sites
8
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
377.14
ų
Cell a
7.2249
Å
Cell b
7.2249
Å
Cell c
7.2249
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Ag
Ba
6.00 · 75.0%
Ag
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2501
eV/atom
Formation energy
0.1130
eV/atom
Corrected total energy
-16.3353
eV
Raw total energy
-16.3353
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
10.9329
Total magnetisation
-0.0041
μB

Additional Information

Prototype ID

AB3_16_spg223

Decomposition

Ba3Ag2 Ba

Computed at

2023-03-18 07:38:49.212435

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: agm005489787).

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 agm005489787
data_agm005489787
_cell_length_a     7.22494
_cell_length_b     7.22494
_cell_length_c     7.22494
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       377.13940
_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 0.50000 0.00000 1.00000
  Ba2 Ba 0.25000 0.50000 0.00000 1.00000
  Ba3 Ba 0.00000 0.75000 0.50000 1.00000
  Ba4 Ba 0.00000 0.25000 0.50000 1.00000
  Ba5 Ba 0.50000 0.00000 0.25000 1.00000
  Ba6 Ba 0.50000 0.00000 0.75000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.50000 0.50000 0.50000 1.00000
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