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Na5NpTe6

Alexandria ALEX

Alex-ID: agm003676927 · Space group: C2/m (#12)

Basic Information

Formula
Na5NpTe6
Alex-ID
agm003676927
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
392.18
ų
Cell a
7.7476
Å
Cell b
7.8744
Å
Cell c
7.9097
Å
α angle
60.15
°
β angle
79.99
°
γ angle
69.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5NpTe6
Na
5.00 · 41.7%
Np
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1001
eV/atom
Formation energy
-0.6659
eV/atom
Corrected total energy
-46.3770
eV
Raw total energy
-46.3769
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
8.7050
Total magnetisation
-0.1005
μB

Additional Information

Prototype ID

AB5C6_30_spg12

Decomposition

Na2NpTe3 Na2Te NaTe3

Computed at

2022-04-10 00:01:13.142966

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: agm003676927).

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 agm003676927
data_agm003676927
_cell_length_a     7.74760
_cell_length_b     7.87438
_cell_length_c     7.90966
_cell_angle_alpha  60.14746
_cell_angle_beta   79.99147
_cell_angle_gamma  69.56484
_cell_volume       392.18085
_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 0.17760 0.64479 1.00000
  Na2 Na 0.00000 0.33399 0.33202 1.00000
  Na3 Na 0.50000 0.50000 0.00000 1.00000
  Na4 Na 0.00000 0.66601 0.66798 1.00000
  Na5 Na 0.50000 0.82240 0.35521 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.76500 0.07823 0.30755 1.00000
  Te2 Te 0.23500 0.61421 0.30755 1.00000
  Te3 Te 0.23545 0.22347 0.00000 1.00000
  Te4 Te 0.76455 0.77653 1.00000 1.00000
  Te5 Te 0.76500 0.38579 0.69245 1.00000
  Te6 Te 0.23500 0.92177 0.69245 1.00000
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