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Cs2NaSe

Alexandria ALEX

Alex-ID: agm005490283 · Space group: I-42d (#122)

Basic Information

Formula
Cs2NaSe
Alex-ID
agm005490283
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
531.24
ų
Cell a
10.1740
Å
Cell b
10.1740
Å
Cell c
10.1740
Å
α angle
94.26
°
β angle
94.26
°
γ angle
148.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2NaSe
Cs
4.00 · 50.0%
Na
2.00 · 25.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1394
eV/atom
Formation energy
-0.6878
eV/atom
Corrected total energy
-18.5476
eV
Raw total energy
-18.5476
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6649
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_317_spg122

Decomposition

CsNaSe Cs

Computed at

2023-03-19 02:33:25.816219

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: agm005490283).

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 agm005490283
data_agm005490283
_cell_length_a     10.17396
_cell_length_b     10.17396
_cell_length_c     10.17396
_cell_angle_alpha  94.25700
_cell_angle_beta   94.25700
_cell_angle_gamma  148.37948
_cell_volume       531.24352
_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 0.62500 0.93690 0.81190 1.00000
  Cs2 Cs 0.12500 0.81310 0.18810 1.00000
  Cs3 Cs 0.06310 0.87500 0.68810 1.00000
  Cs4 Cs 0.18690 0.37500 0.31190 1.00000
  Na1 Na 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.75000 0.25000 0.50000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.25000 0.75000 0.50000 1.00000
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