Navigation

HEAS Data Platform · Materials Science Database

Ba2Ag

Alexandria ALEX

Alex-ID: agm003203301 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Ag
Alex-ID
agm003203301
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
279.76
ų
Cell a
7.9552
Å
Cell b
7.9552
Å
Cell c
10.0048
Å
α angle
54.96
°
β angle
54.96
°
γ angle
33.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ag
Ag
2.00 · 33.3%
Ba
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0106
eV/atom
Formation energy
-0.1723
eV/atom
Corrected total energy
-14.4271
eV
Raw total energy
-14.4271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0471
eV
DOS at Fermi level
6.9084
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2_67_spg12

Decomposition

Ba3Ag2 Ba

Computed at

2021-12-02 22:03:07.219410

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: agm003203301).

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 agm003203301
data_agm003203301
_cell_length_a     7.95519
_cell_length_b     7.95519
_cell_length_c     10.00482
_cell_angle_alpha  54.95580
_cell_angle_beta   54.95580
_cell_angle_gamma  33.51357
_cell_volume       279.75509
_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
  Ag1 Ag 0.08192 0.08192 0.03673 1.00000
  Ag2 Ag 0.30697 0.30697 0.68549 1.00000
  Ba1 Ba 0.36903 0.36903 0.27751 1.00000
  Ba2 Ba 0.61383 0.61383 0.74532 1.00000
  Ba3 Ba 0.77506 0.77506 0.97690 1.00000
  Ba4 Ba 0.01986 0.01986 0.44471 1.00000
Get direct link