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Na3Pa(SnTe3)2

Alexandria ALEX

Alex-ID: agm042004158 · Space group: C2/m (#12)

Basic Information

Formula
Na3Pa(SnTe3)2
Alex-ID
agm042004158
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
398.77
ų
Cell a
4.5050
Å
Cell b
9.2449
Å
Cell c
10.0448
Å
α angle
101.70
°
β angle
102.96
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Pa(SnTe3)2
Na
3.00 · 25.0%
Pa
1.00 · 8.3%
Sn
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
-0.7032
eV/atom
Corrected total energy
-48.7503
eV
Raw total energy
-48.7503
eV

Electronic Structure

Indirect band gap
0.2151
eV
Direct band gap
0.4568
eV
DOS at Fermi level
1.7902
Total magnetisation
0.0608
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Na3Pa(SnTe3)2

Computed at

2024-12-11 02:21:00

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: agm042004158).

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 agm042004158
data_agm042004158
_cell_length_a     4.50505
_cell_length_b     9.24491
_cell_length_c     10.04481
_cell_angle_alpha  101.70284
_cell_angle_beta   102.96196
_cell_angle_gamma  89.99452
_cell_volume       398.76661
_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 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.82691 0.16115 0.65392 1.00000
  Na3 Na 0.17309 0.83885 0.34608 1.00000
  Pa1 Pa 0.50000 0.00000 0.00000 1.00000
  Sn1 Sn 0.82694 0.64629 0.65421 1.00000
  Sn2 Sn 0.17306 0.35371 0.34579 1.00000
  Te1 Te 0.34583 0.91544 0.69181 1.00000
  Te2 Te 0.66555 0.58221 0.33098 1.00000
  Te3 Te 0.65417 0.08456 0.30819 1.00000
  Te4 Te 0.00200 0.22591 0.00403 1.00000
  Te5 Te 0.99800 0.77409 0.99597 1.00000
  Te6 Te 0.33445 0.41779 0.66902 1.00000
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