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BaAg5

Alexandria ALEX

Alex-ID: agm005478972 · Space group: Cmmm (#65)

Basic Information

Formula
BaAg5
Alex-ID
agm005478972
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
146.37
ų
Cell a
5.8644
Å
Cell b
5.8644
Å
Cell c
5.0959
Å
α angle
90.00
°
β angle
90.00
°
γ angle
123.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAg5
Ba
1.00 · 16.7%
Ag
5.00 · 83.3%

Energy & Stability

Energy above hull
0.1731
eV/atom
Formation energy
0.0272
eV/atom
Corrected total energy
-16.0156
eV
Raw total energy
-16.0156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8500
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_156_spg65

Decomposition

BaAg5

Computed at

2023-03-17 22:28:55.252733

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: agm005478972).

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 agm005478972
data_agm005478972
_cell_length_a     5.86438
_cell_length_b     5.86438
_cell_length_c     5.09586
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  123.36242
_cell_volume       146.37159
_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 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 0.27072 0.72928 0.50000 1.00000
  Ag2 Ag 0.16094 0.83906 0.00000 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
  Ag4 Ag 0.83906 0.16094 0.00000 1.00000
  Ag5 Ag 0.72928 0.27072 0.50000 1.00000
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