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Na4PaSn3Te8

Alexandria ALEX

Alex-ID: agm004719783 · Space group: R-3m (#166)

Basic Information

Formula
Na4PaSn3Te8
Alex-ID
agm004719783
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
524.27
ų
Cell a
8.9794
Å
Cell b
9.1263
Å
Cell c
8.9802
Å
α angle
119.50
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4PaSn3Te8
Na
4.00 · 25.0%
Pa
1.00 · 6.3%
Sn
3.00 · 18.8%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0236
eV/atom
Formation energy
-0.6586
eV/atom
Corrected total energy
-62.4548
eV
Raw total energy
-62.4548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5847
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

NaTe3 NaSn4Te5 Na4SnTe4 Na3Pa(SnTe3)2

Computed at

2023-02-04 22:02:10.204965

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: agm004719783).

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 agm004719783
data_agm004719783
_cell_length_a     8.97942
_cell_length_b     9.12634
_cell_length_c     8.98019
_cell_angle_alpha  119.50267
_cell_angle_beta   119.99717
_cell_angle_gamma  90.00000
_cell_volume       524.27386
_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 0.00000 1.00000
  Na2 Na 0.50000 0.00000 0.50000 1.00000
  Na3 Na 0.00000 0.00000 0.00000 1.00000
  Na4 Na 0.00000 0.00000 0.50000 1.00000
  Pa1 Pa 0.00000 0.50000 0.00000 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Sn2 Sn 0.50000 0.50000 0.50000 1.00000
  Sn3 Sn 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.23685 0.72889 0.99223 1.00000
  Te2 Te 0.23692 0.72895 0.47384 1.00000
  Te3 Te 0.25224 0.25699 0.50448 1.00000
  Te4 Te 0.75538 0.72889 0.99223 1.00000
  Te5 Te 0.24462 0.27111 0.00777 1.00000
  Te6 Te 0.74776 0.74301 0.49552 1.00000
  Te7 Te 0.76308 0.27105 0.52616 1.00000
  Te8 Te 0.76315 0.27111 0.00777 1.00000
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