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BaAg2

Alexandria ALEX

Alex-ID: agm005482467 · Space group: Cmcm (#63)

Basic Information

Formula
BaAg2
Alex-ID
agm005482467
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
189.39
ų
Cell a
10.2778
Å
Cell b
10.2778
Å
Cell c
4.4645
Å
α angle
90.00
°
β angle
90.00
°
γ angle
156.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAg2
Ba
2.00 · 33.3%
Ag
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2065
eV/atom
Formation energy
-0.0748
eV/atom
Corrected total energy
-15.6991
eV
Raw total energy
-15.6991
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0432
eV
DOS at Fermi level
3.0292
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2548_spg63

Decomposition

BaAg2

Computed at

2023-03-17 22:28:45.676223

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: agm005482467).

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 agm005482467
data_agm005482467
_cell_length_a     10.27782
_cell_length_b     10.27782
_cell_length_c     4.46448
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  156.32188
_cell_volume       189.39339
_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 0.11467 0.88533 0.25000 1.00000
  Ba2 Ba 0.88533 0.11467 0.75000 1.00000
  Ag1 Ag 0.45977 0.54023 0.25000 1.00000
  Ag2 Ag 0.54023 0.45977 0.75000 1.00000
  Ag3 Ag 0.75147 0.24853 0.25000 1.00000
  Ag4 Ag 0.24853 0.75147 0.75000 1.00000
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