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Na4PaTe5

Alexandria ALEX

Alex-ID: agm003660176 · Space group: I4/m (#87)

Basic Information

Formula
Na4PaTe5
Alex-ID
agm003660176
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
327.12
ų
Cell a
6.2818
Å
Cell b
7.8701
Å
Cell c
7.8701
Å
α angle
80.84
°
β angle
66.48
°
γ angle
66.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4PaTe5
Na
4.00 · 40.0%
Pa
1.00 · 10.0%
Te
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0726
eV/atom
Formation energy
-0.8236
eV/atom
Corrected total energy
-38.7193
eV
Raw total energy
-38.7193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7411
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

Na3PaTe4 Na2Te NaTe3

Computed at

2022-04-06 22:35:18.354426

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: agm003660176).

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 agm003660176
data_agm003660176
_cell_length_a     6.28178
_cell_length_b     7.87012
_cell_length_c     7.87012
_cell_angle_alpha  80.83530
_cell_angle_beta   66.47869
_cell_angle_gamma  66.47869
_cell_volume       327.11505
_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 0.41108 0.39494 0.78492 1.00000
  Na2 Na 0.80603 0.78492 0.60506 1.00000
  Na3 Na 0.19601 0.21508 0.39494 1.00000
  Na4 Na 0.59095 0.60506 0.21508 1.00000
  Pa1 Pa 0.00102 1.00000 1.00000 1.00000
  Te1 Te 0.90883 0.36860 0.81582 1.00000
  Te2 Te 0.27743 0.81582 0.63140 1.00000
  Te3 Te 0.72465 0.18418 0.36860 1.00000
  Te4 Te 0.09325 0.63140 0.18418 1.00000
  Te5 Te 0.50106 0.00000 0.00000 1.00000
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