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CsNa2NbSe4

Alexandria ALEX

Alex-ID: agm004774263 · Space group: I-42m (#121)

Basic Information

Formula
CsNa2NbSe4
Alex-ID
agm004774263
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
275.74
ų
Cell a
7.1725
Å
Cell b
7.1725
Å
Cell c
7.1725
Å
α angle
115.50
°
β angle
115.50
°
γ angle
97.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNa2NbSe4
Cs
1.00 · 12.5%
Na
2.00 · 25.0%
Nb
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-1.0335
eV/atom
Corrected total energy
-35.7950
eV
Raw total energy
-35.7950
eV

Electronic Structure

Indirect band gap
1.7803
eV
Direct band gap
1.7803
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_41_spg42

Decomposition

Cs2NaNbSe4 Na3NbSe4

Computed at

2023-01-26 10:02:02.381925

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: agm004774263).

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 agm004774263
data_agm004774263
_cell_length_a     7.17249
_cell_length_b     7.17249
_cell_length_c     7.17249
_cell_angle_alpha  115.50458
_cell_angle_beta   115.50458
_cell_angle_gamma  97.98035
_cell_volume       275.73926
_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 0.50000 0.00000 1.00000
  Na1 Na 0.75000 0.25000 0.50000 1.00000
  Na2 Na 0.25000 0.75000 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.66817 0.66817 0.63303 1.00000
  Se2 Se 0.96485 0.33183 1.00000 1.00000
  Se3 Se 0.33183 0.96485 1.00000 1.00000
  Se4 Se 0.03515 0.03515 0.36697 1.00000
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