Navigation

HEAS Data Platform · Materials Science Database

Na4Pu3PaTe8

Alexandria ALEX

Alex-ID: agm047904490 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Na4Pu3PaTe8
Alex-ID
agm047904490
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
523.66
ų
Cell a
9.1232
Å
Cell b
9.1232
Å
Cell c
9.1232
Å
α angle
58.92
°
β angle
58.92
°
γ angle
58.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Pu3PaTe8
Na
4.00 · 25.0%
Pu
3.00 · 18.8%
Pa
1.00 · 6.3%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0188
eV/atom
Corrected total energy
-99.2048
eV
Raw total energy
-99.2048
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
43.3678
Total magnetisation
17.0001
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

Na4Pu3PaTe8

Computed at

2024-11-10 10:58:29.936651

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: agm047904490).

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 agm047904490
data_agm047904490
_cell_length_a     9.12318
_cell_length_b     9.12318
_cell_length_c     9.12318
_cell_angle_alpha  58.91621
_cell_angle_beta   58.91621
_cell_angle_gamma  58.91621
_cell_volume       523.65687
_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 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.00000 0.50000 0.50000 1.00000
  Na3 Na 0.50000 0.00000 0.50000 1.00000
  Na4 Na 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.00000 0.50000 0.00000 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
  Pu3 Pu 0.50000 0.00000 0.00000 1.00000
  Pa1 Pa 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.74127 0.74127 0.25212 1.00000
  Te2 Te 0.74127 0.25212 0.74127 1.00000
  Te3 Te 0.75498 0.75498 0.75498 1.00000
  Te4 Te 0.25212 0.74127 0.74127 1.00000
  Te5 Te 0.74788 0.25873 0.25873 1.00000
  Te6 Te 0.24502 0.24502 0.24502 1.00000
  Te7 Te 0.25873 0.74788 0.25873 1.00000
  Te8 Te 0.25873 0.25873 0.74788 1.00000
Get direct link