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Ba2Al6Ag2Ge3

Alexandria ALEX

Alex-ID: agm009168525 · Space group: I4mm (#107)

Basic Information

Formula
Ba2Al6Ag2Ge3
Alex-ID
agm009168525
Elements
4
Sites
13
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
293.67
ų
Cell a
4.3807
Å
Cell b
4.3805
Å
Cell c
15.6098
Å
α angle
98.04
°
β angle
97.98
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Al6Ag2Ge3
Ba
2.00 · 15.4%
Al
6.00 · 46.2%
Ag
2.00 · 15.4%
Ge
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0301
eV/atom
Formation energy
-0.2715
eV/atom
Corrected total energy
-49.4023
eV
Raw total energy
-49.4023
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0377
eV
DOS at Fermi level
6.3109
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D6_7_spg107

Decomposition

Ba2(AlAg)5 Al2Ag Ba(AlGe)2 Al

Computed at

2024-03-20 12:06:37

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: agm009168525).

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 agm009168525
data_agm009168525
_cell_length_a     4.38069
_cell_length_b     4.38050
_cell_length_c     15.60981
_cell_angle_alpha  98.03568
_cell_angle_beta   97.98447
_cell_angle_gamma  90.04768
_cell_volume       293.66680
_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 0.14697 0.15057 0.30089 1.00000
  Ba2 Ba 0.85176 0.85460 0.70788 1.00000
  Al1 Al 0.55038 0.05373 0.10678 1.00000
  Al2 Al 0.05068 0.55354 0.10679 1.00000
  Al3 Al 0.45424 0.95723 0.91245 1.00000
  Al4 Al 0.95417 0.45678 0.91244 1.00000
  Al5 Al 0.73899 0.24356 0.48725 1.00000
  Al6 Al 0.23950 0.74319 0.48724 1.00000
  Ag1 Ag 0.00154 0.00427 0.00784 1.00000
  Ag2 Ag 0.59896 0.60233 0.20459 1.00000
  Ge1 Ge 0.40499 0.40774 0.81339 1.00000
  Ge2 Ge 0.68998 0.69374 0.38720 1.00000
  Ge3 Ge 0.28598 0.29031 0.58213 1.00000
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