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Ba2Mg(AlAg4)3

Alexandria ALEX

Alex-ID: agm004501587 · Space group: R-3m (#166)

Basic Information

Formula
Ba2Mg(AlAg4)3
Alex-ID
agm004501587
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
464.81
ų
Cell a
8.5363
Å
Cell b
8.5363
Å
Cell c
8.5363
Å
α angle
62.55
°
β angle
62.55
°
γ angle
62.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Mg(AlAg4)3
Ba
2.00 · 11.1%
Mg
1.00 · 5.6%
Al
3.00 · 16.7%
Ag
12.00 · 66.7%

Energy & Stability

Energy above hull
0.3771
eV/atom
Formation energy
0.1824
eV/atom
Corrected total energy
-47.6078
eV
Raw total energy
-47.6078
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6944
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

BaAl2Ag3 MgAg3 BaAg5 Ag

Computed at

2022-06-20 10:35:32.437952

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: agm004501587).

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 agm004501587
data_agm004501587
_cell_length_a     8.53631
_cell_length_b     8.53631
_cell_length_c     8.53631
_cell_angle_alpha  62.54833
_cell_angle_beta   62.54833
_cell_angle_gamma  62.54833
_cell_volume       464.81027
_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 0.61322 0.61322 0.61322 1.00000
  Ba2 Ba 0.38678 0.38678 0.38678 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
  Al3 Al 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.34920 0.34920 0.89379 1.00000
  Ag2 Ag 0.87764 0.87764 0.37091 1.00000
  Ag3 Ag 0.37091 0.87764 0.87764 1.00000
  Ag4 Ag 0.89379 0.34920 0.34920 1.00000
  Ag5 Ag 0.87764 0.37091 0.87764 1.00000
  Ag6 Ag 0.34920 0.89379 0.34920 1.00000
  Ag7 Ag 0.65080 0.65080 0.10621 1.00000
  Ag8 Ag 0.12236 0.12236 0.62909 1.00000
  Ag9 Ag 0.62909 0.12236 0.12236 1.00000
  Ag10 Ag 0.10621 0.65080 0.65080 1.00000
  Ag11 Ag 0.12236 0.62909 0.12236 1.00000
  Ag12 Ag 0.65080 0.10621 0.65080 1.00000
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