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Cs3Na2

Alexandria ALEX

Alex-ID: agm007929366 · Space group: Fdd2 (#43)

Basic Information

Formula
Cs3Na2
Alex-ID
agm007929366
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
777.18
ų
Cell a
13.8607
Å
Cell b
12.1779
Å
Cell c
9.0061
Å
α angle
80.21
°
β angle
59.97
°
γ angle
39.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Na2
Cs
6.00 · 60.0%
Na
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0526
eV/atom
Formation energy
0.0526
eV/atom
Corrected total energy
-9.8887
eV
Raw total energy
-9.8887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0152
eV
DOS at Fermi level
7.7561
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_10_spg43

Decomposition

Na Cs

Computed at

2024-03-07 04:08:44.540661

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: agm007929366).

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 agm007929366
data_agm007929366
_cell_length_a     13.86074
_cell_length_b     12.17787
_cell_length_c     9.00607
_cell_angle_alpha  80.21211
_cell_angle_beta   59.97399
_cell_angle_gamma  39.81390
_cell_volume       777.18018
_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 0.43731 0.34598 0.48675 1.00000
  Cs2 Cs 0.72997 0.48675 0.34598 1.00000
  Cs3 Cs 0.90402 0.81269 0.52003 1.00000
  Cs4 Cs 0.76325 0.52003 0.81269 1.00000
  Cs5 Cs 0.09005 0.90995 0.90995 1.00000
  Cs6 Cs 0.34005 0.15995 0.15995 1.00000
  Na1 Na 0.55404 0.35060 0.90672 1.00000
  Na2 Na 0.18864 0.90672 0.35060 1.00000
  Na3 Na 0.89940 0.69596 0.06136 1.00000
  Na4 Na 0.34328 0.06136 0.69596 1.00000
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