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BaGa11Ag

Alexandria ALEX

Alex-ID: agm005698897 · Space group: C2/m (#12)

Basic Information

Formula
BaGa11Ag
Alex-ID
agm005698897
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
267.72
ų
Cell a
5.7812
Å
Cell b
7.4140
Å
Cell c
7.3319
Å
α angle
81.50
°
β angle
66.78
°
γ angle
67.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaGa11Ag
Ba
1.00 · 7.7%
Ga
11.00 · 84.6%
Ag
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0649
eV/atom
Formation energy
-0.1193
eV/atom
Corrected total energy
-39.6479
eV
Raw total energy
-39.6479
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0422
eV
DOS at Fermi level
5.1746
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_0_spg12

Decomposition

BaGa7 Ga4Ag3 Ga

Computed at

2023-06-29 14:53:47.952439

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: agm005698897).

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 agm005698897
data_agm005698897
_cell_length_a     5.78118
_cell_length_b     7.41403
_cell_length_c     7.33195
_cell_angle_alpha  81.49658
_cell_angle_beta   66.78106
_cell_angle_gamma  67.97154
_cell_volume       267.72370
_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 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.27804 0.22002 0.22074 1.00000
  Ga2 Ga 0.72196 0.77998 0.77926 1.00000
  Ga3 Ga 0.50123 0.77998 0.22074 1.00000
  Ga4 Ga 0.49877 0.22002 0.77926 1.00000
  Ga5 Ga 0.36463 0.63991 0.63971 1.00000
  Ga6 Ga 0.63537 0.36009 0.36029 1.00000
  Ga7 Ga 0.99566 0.36009 0.63971 1.00000
  Ga8 Ga 0.00434 0.63991 0.36029 1.00000
  Ga9 Ga 0.00000 0.50000 0.00000 1.00000
  Ga10 Ga 0.50000 0.00000 0.50000 1.00000
  Ga11 Ga 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
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