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Na2Zr(SnTe2)3

Alexandria ALEX

Alex-ID: agm004635366 · Space group: C2/m (#12)

Basic Information

Formula
Na2Zr(SnTe2)3
Alex-ID
agm004635366
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
382.75
ų
Cell a
7.7727
Å
Cell b
7.7727
Å
Cell c
7.7345
Å
α angle
99.53
°
β angle
99.53
°
γ angle
119.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Zr(SnTe2)3
Na
2.00 · 16.7%
Zr
1.00 · 8.3%
Sn
3.00 · 25.0%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
-0.5847
eV/atom
Corrected total energy
-49.0609
eV
Raw total energy
-49.0609
eV

Electronic Structure

Indirect band gap
0.4434
eV
Direct band gap
0.4942
eV
DOS at Fermi level
-0.2775
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Na2ZrTe3 SnTe

Computed at

2022-06-27 23:15:32.467657

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: agm004635366).

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 agm004635366
data_agm004635366
_cell_length_a     7.77275
_cell_length_b     7.77275
_cell_length_c     7.73446
_cell_angle_alpha  99.53367
_cell_angle_beta   99.53367
_cell_angle_gamma  119.79863
_cell_volume       382.74580
_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 0.33082 0.66918 0.00000 1.00000
  Na2 Na 0.66918 0.33082 0.00000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.16189 0.83811 0.50000 1.00000
  Sn2 Sn 0.83811 0.16189 0.50000 1.00000
  Sn3 Sn 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.91885 0.61403 0.76280 1.00000
  Te2 Te 0.77210 0.77210 0.24579 1.00000
  Te3 Te 0.08115 0.38597 0.23720 1.00000
  Te4 Te 0.61403 0.91885 0.76280 1.00000
  Te5 Te 0.22790 0.22790 0.75421 1.00000
  Te6 Te 0.38597 0.08115 0.23720 1.00000
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