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Ba3Ga3Ag8

Alexandria ALEX

Alex-ID: agm005687241 · Space group: C2/m (#12)

Basic Information

Formula
Ba3Ga3Ag8
Alex-ID
agm005687241
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
341.87
ų
Cell a
4.8473
Å
Cell b
9.0051
Å
Cell c
9.0251
Å
α angle
66.41
°
β angle
74.42
°
γ angle
74.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Ga3Ag8
Ba
3.00 · 21.4%
Ga
3.00 · 21.4%
Ag
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0483
eV/atom
Formation energy
-0.2120
eV/atom
Corrected total energy
-40.6335
eV
Raw total energy
-40.6335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4577
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

BaAg5 BaGa3Ag BaAg2

Computed at

2023-06-29 09:48:27.259620

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: agm005687241).

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 agm005687241
data_agm005687241
_cell_length_a     4.84731
_cell_length_b     9.00505
_cell_length_c     9.02506
_cell_angle_alpha  66.40570
_cell_angle_beta   74.42216
_cell_angle_gamma  74.38667
_cell_volume       341.87121
_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 0.29547 0.71409 0.69497 1.00000
  Ba2 Ba 0.70453 0.28591 0.30503 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  Ga2 Ga 0.66821 0.67358 0.99000 1.00000
  Ga3 Ga 0.33179 0.32642 0.01000 1.00000
  Ag1 Ag 0.11801 0.17047 0.59350 1.00000
  Ag2 Ag 0.88199 0.82953 0.40650 1.00000
  Ag3 Ag 0.86861 0.41804 0.84475 1.00000
  Ag4 Ag 0.13139 0.58196 0.15525 1.00000
  Ag5 Ag 0.50662 0.68441 0.30236 1.00000
  Ag6 Ag 0.49338 0.31559 0.69764 1.00000
  Ag7 Ag 0.34454 0.02349 0.28742 1.00000
  Ag8 Ag 0.65546 0.97651 0.71258 1.00000
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