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Ba2Na8Sr

Alexandria ALEX

Alex-ID: agm006029338 · Space group: Cmmm (#65)

Basic Information

Formula
Ba2Na8Sr
Alex-ID
agm006029338
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
493.83
ų
Cell a
6.7561
Å
Cell b
7.3092
Å
Cell c
10.6474
Å
α angle
69.93
°
β angle
90.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Na8Sr
Ba
2.00 · 18.2%
Na
8.00 · 72.7%
Sr
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0767
eV/atom
Formation energy
0.0693
eV/atom
Corrected total energy
-15.3246
eV
Raw total energy
-15.3246
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
8.1275
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_840_spg65

Decomposition

BaNa Sr Na

Computed at

2023-09-27 10:56:10

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: agm006029338).

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 agm006029338
data_agm006029338
_cell_length_a     6.75608
_cell_length_b     7.30919
_cell_length_c     10.64741
_cell_angle_alpha  69.92577
_cell_angle_beta   90.37074
_cell_angle_gamma  89.99970
_cell_volume       493.83073
_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 0.50114 0.30606 0.38787 1.00000
  Ba2 Ba 0.49886 0.69394 0.61213 1.00000
  Na1 Na 0.00068 0.59874 0.33285 1.00000
  Na2 Na 0.00068 0.06842 0.33285 1.00000
  Na3 Na 0.99932 0.40126 0.66715 1.00000
  Na4 Na 0.25015 0.50042 0.99916 1.00000
  Na5 Na 0.99932 0.93158 0.66715 1.00000
  Na6 Na 0.49865 0.09889 0.80223 1.00000
  Na7 Na 0.50135 0.90111 0.19777 1.00000
  Na8 Na 0.74985 0.49958 0.00084 1.00000
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
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