Navigation

HEAS Data Platform · Materials Science Database

Cs3Na5

Alexandria ALEX

Alex-ID: agm010186992 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs3Na5
Alex-ID
agm010186992
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
496.35
ų
Cell a
11.1195
Å
Cell b
11.1195
Å
Cell c
11.1195
Å
α angle
142.93
°
β angle
142.93
°
γ angle
53.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Na5
Cs
3.00 · 37.5%
Na
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0594
eV/atom
Formation energy
0.0594
eV/atom
Corrected total energy
-8.6893
eV
Raw total energy
-8.6893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
5.9232
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A3B5_363_spg2

Decomposition

Na Cs

Computed at

2024-05-12 01:27:58.529519

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: agm010186992).

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 agm010186992
data_agm010186992
_cell_length_a     11.11953
_cell_length_b     11.11953
_cell_length_c     11.11953
_cell_angle_alpha  142.93229
_cell_angle_beta   142.93229
_cell_angle_gamma  53.42693
_cell_volume       496.34726
_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 0.75801 0.75801 0.00000 1.00000
  Cs2 Cs 0.50000 0.50000 0.00000 1.00000
  Cs3 Cs 0.24199 0.24199 0.00000 1.00000
  Na1 Na 0.60312 0.10312 0.50000 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  Na3 Na 0.39688 0.89688 0.50000 1.00000
  Na4 Na 0.10312 0.60312 0.50000 1.00000
  Na5 Na 0.89688 0.39688 0.50000 1.00000
Get direct link