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Ba2Na2Sr2Au

Alexandria ALEX

Alex-ID: agm004545786 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Na2Sr2Au
Alex-ID
agm004545786
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
339.61
ų
Cell a
4.8901
Å
Cell b
8.3194
Å
Cell c
9.4760
Å
α angle
66.60
°
β angle
75.09
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Na2Sr2Au
Ba
2.00 · 28.6%
Na
2.00 · 28.6%
Sr
2.00 · 28.6%
Au
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0489
eV/atom
Formation energy
-0.2126
eV/atom
Corrected total energy
-14.6284
eV
Raw total energy
-14.6284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6701
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_66_spg71

Decomposition

Ba3Na3Au Sr7Au3 BaNa

Computed at

2022-06-22 08:10:42.052443

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: agm004545786).

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 agm004545786
data_agm004545786
_cell_length_a     4.89009
_cell_length_b     8.31944
_cell_length_c     9.47599
_cell_angle_alpha  66.59574
_cell_angle_beta   75.08791
_cell_angle_gamma  89.98855
_cell_volume       339.60713
_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 0.19538 0.18398 0.60908 1.00000
  Ba2 Ba 0.80462 0.81602 0.39092 1.00000
  Na1 Na 0.12008 0.60163 0.75879 1.00000
  Na2 Na 0.87992 0.39837 0.24121 1.00000
  Sr1 Sr 0.49467 0.23464 0.01038 1.00000
  Sr2 Sr 0.50533 0.76536 0.98962 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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