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Na2PaSnTe4

Alexandria ALEX

Alex-ID: agm004820161 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Na2PaSnTe4
Alex-ID
agm004820161
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
266.04
ų
Cell a
4.4952
Å
Cell b
7.9757
Å
Cell c
7.8347
Å
α angle
108.72
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2PaSnTe4
Na
2.00 · 25.0%
Pa
1.00 · 12.5%
Sn
1.00 · 12.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0268
eV/atom
Formation energy
-0.7638
eV/atom
Corrected total energy
-34.8164
eV
Raw total energy
-34.8163
eV

Electronic Structure

Indirect band gap
0.0185
eV
Direct band gap
0.0185
eV
DOS at Fermi level
5.9268
Total magnetisation
1.0017
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Na3PaTe4 Na3Pa(SnTe3)2 PaSnTe PaTe2

Computed at

2023-01-26 10:56:38.729807

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: agm004820161).

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 agm004820161
data_agm004820161
_cell_length_a     4.49523
_cell_length_b     7.97566
_cell_length_c     7.83470
_cell_angle_alpha  108.71772
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       266.03702
_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 0.00000 0.50000 1.00000
  Na2 Na 0.00000 0.50000 0.50000 1.00000
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.25646 0.23316 1.00000
  Te2 Te 0.50000 0.74354 0.76684 1.00000
  Te3 Te 0.00000 0.26183 0.76809 1.00000
  Te4 Te 0.00000 0.73817 0.23191 1.00000
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