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Cs2NaZn

Alexandria ALEX

Alex-ID: agm005497969 · Space group: I-42d (#122)

Basic Information

Formula
Cs2NaZn
Alex-ID
agm005497969
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
507.05
ų
Cell a
8.8494
Å
Cell b
8.8494
Å
Cell c
8.8494
Å
α angle
102.70
°
β angle
102.70
°
γ angle
124.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2NaZn
Cs
4.00 · 50.0%
Na
2.00 · 25.0%
Zn
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2251
eV/atom
Formation energy
0.2054
eV/atom
Corrected total energy
-6.9770
eV
Raw total energy
-6.9770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8780
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

NaZn2 Cs Na

Computed at

2023-03-19 02:34:59.186513

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: agm005497969).

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 agm005497969
data_agm005497969
_cell_length_a     8.84945
_cell_length_b     8.84945
_cell_length_c     8.84945
_cell_angle_alpha  102.70476
_cell_angle_beta   102.70476
_cell_angle_gamma  124.06586
_cell_volume       507.05291
_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 0.07837 0.95337 1.00000
  Cs2 Cs 0.12500 0.67163 0.04664 1.00000
  Cs3 Cs 0.92163 0.87500 0.54663 1.00000
  Cs4 Cs 0.32837 0.37500 0.45337 1.00000
  Na1 Na 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.75000 0.25000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.25000 0.75000 0.50000 1.00000
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