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Cs9Na2

Alexandria ALEX

Alex-ID: agm012014080 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Cs9Na2
Alex-ID
agm012014080
Elements
2
Sites
22
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
2,181.12
ų
Cell a
5.6591
Å
Cell b
13.0152
Å
Cell c
29.6128
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs9Na2
Cs
18.00 · 81.8%
Na
4.00 · 18.2%

Energy & Stability

Energy above hull
0.0161
eV/atom
Formation energy
0.0161
eV/atom
Corrected total energy
-20.3367
eV
Raw total energy
-20.3367
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.5007
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

A2B9_10_spg55

Decomposition

Na Cs

Computed at

2024-12-16 11:03:37.068350

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: agm012014080).

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 agm012014080
data_agm012014080
_cell_length_a     5.65911
_cell_length_b     13.01523
_cell_length_c     29.61277
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2181.11558
_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 0.13316 0.08791 1.00000
  Cs2 Cs 0.50000 0.86684 0.91209 1.00000
  Cs3 Cs 0.50000 0.36684 0.58791 1.00000
  Cs4 Cs 0.50000 0.63316 0.41209 1.00000
  Cs5 Cs 0.50000 0.26155 0.27944 1.00000
  Cs6 Cs 0.50000 0.73845 0.72056 1.00000
  Cs7 Cs 0.50000 0.23845 0.77944 1.00000
  Cs8 Cs 0.50000 0.76155 0.22056 1.00000
  Cs9 Cs 0.50000 0.00000 0.50000 1.00000
  Cs10 Cs 0.50000 0.50000 0.00000 1.00000
  Cs11 Cs 0.00000 0.30809 0.43214 1.00000
  Cs12 Cs 0.00000 0.69191 0.56786 1.00000
  Cs13 Cs 0.00000 0.19191 0.93214 1.00000
  Cs14 Cs 0.00000 0.80809 0.06786 1.00000
  Cs15 Cs 0.00000 0.43832 0.15372 1.00000
  Cs16 Cs 0.00000 0.56168 0.84628 1.00000
  Cs17 Cs 0.00000 0.06168 0.65372 1.00000
  Cs18 Cs 0.00000 0.93832 0.34628 1.00000
  Na1 Na 0.00000 0.04495 0.19949 1.00000
  Na2 Na 0.00000 0.95505 0.80051 1.00000
  Na3 Na 0.00000 0.45505 0.69949 1.00000
  Na4 Na 0.00000 0.54495 0.30051 1.00000
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