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Na3(ZnSe2)2

Alexandria ALEX

Alex-ID: agm005658554 · Space group: C2/m (#12)

Basic Information

Formula
Na3(ZnSe2)2
Alex-ID
agm005658554
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
210.62
ų
Cell a
4.1774
Å
Cell b
6.9867
Å
Cell c
8.1528
Å
α angle
112.85
°
β angle
104.85
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3(ZnSe2)2
Na
3.00 · 33.3%
Zn
2.00 · 22.2%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0642
eV/atom
Formation energy
-0.7976
eV/atom
Corrected total energy
-27.6539
eV
Raw total energy
-27.6539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0565
eV
DOS at Fermi level
2.1092
Total magnetisation
0.3856
μB

Additional Information

Prototype ID

A2B3C4_599_spg12

Decomposition

Na4Zn3Se5 NaSe2

Computed at

2023-06-30 20:38:12.719037

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: agm005658554).

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 agm005658554
data_agm005658554
_cell_length_a     4.17738
_cell_length_b     6.98674
_cell_length_c     8.15281
_cell_angle_alpha  112.84825
_cell_angle_beta   104.85478
_cell_angle_gamma  90.00685
_cell_volume       210.62040
_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
  Na1 Na 0.12740 0.54018 0.25406 1.00000
  Na2 Na 0.87260 0.45982 0.74594 1.00000
  Na3 Na 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.66860 0.97483 0.33630 1.00000
  Zn2 Zn 0.33140 0.02517 0.66370 1.00000
  Se1 Se 0.50671 0.72156 0.01346 1.00000
  Se2 Se 0.21795 0.20350 0.43521 1.00000
  Se3 Se 0.49329 0.27844 0.98654 1.00000
  Se4 Se 0.78205 0.79650 0.56479 1.00000
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