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Cs2NaN

Alexandria ALEX

Alex-ID: agm005495001 · Space group: I-42d (#122)

Basic Information

Formula
Cs2NaN
Alex-ID
agm005495001
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
501.53
ų
Cell a
8.8600
Å
Cell b
8.8600
Å
Cell c
8.8600
Å
α angle
118.63
°
β angle
118.63
°
γ angle
92.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2NaN
Cs
4.00 · 50.0%
Na
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8275
eV/atom
Formation energy
0.6700
eV/atom
Corrected total energy
-16.6090
eV
Raw total energy
-16.6090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9692
Total magnetisation
0.5586
μB

Additional Information

Prototype ID

ABC2_49_spg227

Decomposition

Cs Na CsN2

Computed at

2023-03-21 03:21:23.753136

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: agm005495001).

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 agm005495001
data_agm005495001
_cell_length_a     8.86004
_cell_length_b     8.86004
_cell_length_c     8.86004
_cell_angle_alpha  118.62811
_cell_angle_beta   118.62811
_cell_angle_gamma  92.39307
_cell_volume       501.52846
_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 0.29069 0.62500 0.16569 1.00000
  Cs2 Cs 0.45931 0.12500 0.83431 1.00000
  Cs3 Cs 0.37500 0.54069 0.66569 1.00000
  Cs4 Cs 0.87500 0.70931 0.33431 1.00000
  Na1 Na 0.75000 0.25000 0.50000 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  N1 N 0.25000 0.75000 0.50000 1.00000
  N2 N 0.50000 0.50000 0.00000 1.00000
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