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Ba4Na2Sr

Alexandria ALEX

Alex-ID: agm096095367 · Space group: Amm2 (#38)

Basic Information

Formula
Ba4Na2Sr
Alex-ID
agm096095367
Elements
3
Sites
7
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
404.88
ų
Cell a
4.4111
Å
Cell b
6.6235
Å
Cell c
14.0328
Å
α angle
90.03
°
β angle
99.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Na2Sr
Ba
4.00 · 57.1%
Na
2.00 · 28.6%
Sr
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1031
eV/atom
Formation energy
0.0915
eV/atom
Corrected total energy
-11.3778
eV
Raw total energy
-11.3778
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
9.7199
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6188_spg160

Decomposition

BaNa Sr Ba15Sr

Computed at

2025-04-10 23:21:51

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: agm096095367).

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 agm096095367
data_agm096095367
_cell_length_a     4.41111
_cell_length_b     6.62351
_cell_length_c     14.03278
_cell_angle_alpha  90.02570
_cell_angle_beta   99.06453
_cell_angle_gamma  90.00461
_cell_volume       404.87619
_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 0.53862 0.49976 0.86169 1.00000
  Ba2 Ba 0.78534 0.00012 0.35896 1.00000
  Ba3 Ba 0.42209 0.00051 0.62936 1.00000
  Ba4 Ba 0.20301 0.50004 0.19297 1.00000
  Na1 Na 0.03373 0.99927 0.85098 1.00000
  Na2 Na 0.87739 0.50064 0.53930 1.00000
  Sr1 Sr 0.63983 0.99966 0.06674 1.00000
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