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Cs2Ba3Na7

Alexandria ALEX

Alex-ID: agm024392484 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Ba3Na7
Alex-ID
agm024392484
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
642.34
ų
Cell a
7.9874
Å
Cell b
7.9874
Å
Cell c
12.4192
Å
α angle
72.06
°
β angle
107.94
°
γ angle
119.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Ba3Na7
Cs
2.00 · 16.7%
Ba
3.00 · 25.0%
Na
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0902
eV/atom
Formation energy
0.0801
eV/atom
Corrected total energy
-15.7535
eV
Raw total energy
-15.7535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1624
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

BaNa Cs Na

Computed at

2025-05-17 04:00:19

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: agm024392484).

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 agm024392484
data_agm024392484
_cell_length_a     7.98738
_cell_length_b     7.98738
_cell_length_c     12.41915
_cell_angle_alpha  72.05950
_cell_angle_beta   107.94050
_cell_angle_gamma  119.82511
_cell_volume       642.34359
_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
  Cs1 Cs 0.33842 0.66158 0.51656 1.00000
  Cs2 Cs 0.66158 0.33842 0.48344 1.00000
  Ba1 Ba 0.00000 0.00000 0.50000 1.00000
  Ba2 Ba 0.13791 0.86209 0.90447 1.00000
  Ba3 Ba 0.86209 0.13791 0.09553 1.00000
  Na1 Na 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.07642 0.38452 0.79226 1.00000
  Na3 Na 0.61548 0.92358 0.79226 1.00000
  Na4 Na 0.60900 0.39100 0.79074 1.00000
  Na5 Na 0.92358 0.61548 0.20774 1.00000
  Na6 Na 0.39100 0.60900 0.20926 1.00000
  Na7 Na 0.38452 0.07642 0.20774 1.00000
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