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Cs2BaNa7

Alexandria ALEX

Alex-ID: agm005867643 · Space group: Cmmm (#65)

Basic Information

Formula
Cs2BaNa7
Alex-ID
agm005867643
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
542.53
ų
Cell a
4.4059
Å
Cell b
9.0826
Å
Cell c
14.2977
Å
α angle
108.52
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2BaNa7
Cs
2.00 · 20.0%
Ba
1.00 · 10.0%
Na
7.00 · 70.0%

Energy & Stability

Energy above hull
0.0871
eV/atom
Formation energy
0.0830
eV/atom
Corrected total energy
-12.0389
eV
Raw total energy
-12.0389
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4785
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_228_spg65

Decomposition

BaNa Cs Na

Computed at

2023-07-26 10:23:09.281362

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: agm005867643).

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 agm005867643
data_agm005867643
_cell_length_a     4.40594
_cell_length_b     9.08263
_cell_length_c     14.29765
_cell_angle_alpha  108.51945
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       542.52739
_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 0.50000 0.74628 0.49255 1.00000
  Cs2 Cs 0.50000 0.25372 0.50745 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Na1 Na 0.00000 0.60267 0.20534 1.00000
  Na2 Na 0.00000 0.39733 0.79466 1.00000
  Na3 Na 0.50000 0.69385 0.77999 1.00000
  Na4 Na 0.50000 0.30615 0.22001 1.00000
  Na5 Na 0.50000 0.91386 0.22001 1.00000
  Na6 Na 0.50000 0.08614 0.77999 1.00000
  Na7 Na 0.50000 0.50000 0.00000 1.00000
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