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Ba6AlAg8

Alexandria ALEX

Alex-ID: agm072829189 · Space group: P-1 (#2)

Basic Information

Formula
Ba6AlAg8
Alex-ID
agm072829189
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
533.54
ų
Cell a
6.5177
Å
Cell b
8.3169
Å
Cell c
10.2594
Å
α angle
105.31
°
β angle
95.91
°
γ angle
88.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6AlAg8
Ba
6.00 · 40.0%
Al
1.00 · 6.7%
Ag
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0871
eV/atom
Formation energy
-0.1881
eV/atom
Corrected total energy
-40.9130
eV
Raw total energy
-40.9130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7064
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_758_spg2

Decomposition

BaAg2 Ba2(AlAg)5 BaAg

Computed at

2024-10-05 05:09:58.110004

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: agm072829189).

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 agm072829189
data_agm072829189
_cell_length_a     6.51768
_cell_length_b     8.31693
_cell_length_c     10.25944
_cell_angle_alpha  105.31325
_cell_angle_beta   95.91028
_cell_angle_gamma  88.45287
_cell_volume       533.53798
_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 0.48855 0.83838 0.76328 1.00000
  Ba2 Ba 0.83681 0.71309 0.40430 1.00000
  Ba3 Ba 0.74029 0.35446 0.89614 1.00000
  Ba4 Ba 0.51145 0.16162 0.23672 1.00000
  Ba5 Ba 0.16319 0.28691 0.59570 1.00000
  Ba6 Ba 0.25971 0.64554 0.10386 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.97540 0.97681 0.73614 1.00000
  Ag2 Ag 0.02460 0.02319 0.26386 1.00000
  Ag3 Ag 0.67257 0.09812 0.56706 1.00000
  Ag4 Ag 0.24632 0.21504 0.93167 1.00000
  Ag5 Ag 0.34522 0.56096 0.42101 1.00000
  Ag6 Ag 0.32743 0.90188 0.43294 1.00000
  Ag7 Ag 0.75368 0.78496 0.06833 1.00000
  Ag8 Ag 0.65478 0.43904 0.57899 1.00000
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