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Na2Zr(SnSe2)3

Alexandria ALEX

Alex-ID: agm004635113 · Space group: C2/m (#12)

Basic Information

Formula
Na2Zr(SnSe2)3
Alex-ID
agm004635113
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
319.14
ų
Cell a
7.3269
Å
Cell b
7.3269
Å
Cell c
7.2624
Å
α angle
99.42
°
β angle
99.42
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Zr(SnSe2)3
Na
2.00 · 16.7%
Zr
1.00 · 8.3%
Sn
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0226
eV/atom
Formation energy
-0.8429
eV/atom
Corrected total energy
-54.2526
eV
Raw total energy
-54.2526
eV

Electronic Structure

Indirect band gap
0.7176
eV
Direct band gap
0.7176
eV
DOS at Fermi level
-0.0197
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Na2ZrSe3 SnSe

Computed at

2022-06-27 23:02:14.309070

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: agm004635113).

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 agm004635113
data_agm004635113
_cell_length_a     7.32688
_cell_length_b     7.32688
_cell_length_c     7.26243
_cell_angle_alpha  99.41634
_cell_angle_beta   99.41634
_cell_angle_gamma  119.97708
_cell_volume       319.13768
_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 0.33017 0.66983 0.00000 1.00000
  Na2 Na 0.66983 0.33017 0.00000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.16101 0.83899 0.50000 1.00000
  Sn2 Sn 0.83899 0.16101 0.50000 1.00000
  Sn3 Sn 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.91995 0.62031 0.76808 1.00000
  Se2 Se 0.77520 0.77520 0.24461 1.00000
  Se3 Se 0.08005 0.37969 0.23192 1.00000
  Se4 Se 0.62031 0.91995 0.76808 1.00000
  Se5 Se 0.22480 0.22480 0.75539 1.00000
  Se6 Se 0.37969 0.08005 0.23192 1.00000
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