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Ba5Na2O2

Alexandria ALEX

Alex-ID: agm005565985 · Space group: C2/m (#12)

Basic Information

Formula
Ba5Na2O2
Alex-ID
agm005565985
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
374.93
ų
Cell a
5.9017
Å
Cell b
7.8212
Å
Cell c
8.8001
Å
α angle
94.32
°
β angle
90.00
°
γ angle
112.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5Na2O2
Ba
5.00 · 55.6%
Na
2.00 · 22.2%
O
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0789
eV/atom
Formation energy
-1.2127
eV/atom
Corrected total energy
-33.0827
eV
Raw total energy
-31.6781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0506
eV
DOS at Fermi level
6.6885
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C5_234_spg12

Decomposition

Ba2NaO Ba

Computed at

2023-06-03 04:05:52.309010

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: agm005565985).

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 agm005565985
data_agm005565985
_cell_length_a     5.90168
_cell_length_b     7.82120
_cell_length_c     8.80013
_cell_angle_alpha  94.32281
_cell_angle_beta   89.99999
_cell_angle_gamma  112.16577
_cell_volume       374.93071
_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 0.31234 0.62467 0.08591 1.00000
  Ba2 Ba 0.68766 0.37533 0.91409 1.00000
  Ba3 Ba 0.15433 0.30867 0.60699 1.00000
  Ba4 Ba 0.84567 0.69133 0.39301 1.00000
  Ba5 Ba 0.00000 0.00000 0.00000 1.00000
  Na1 Na 0.43575 0.87149 0.66800 1.00000
  Na2 Na 0.56425 0.12851 0.33200 1.00000
  O1 O 0.16978 0.33956 0.89757 1.00000
  O2 O 0.83022 0.66044 0.10243 1.00000
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