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Np2PaTe6

Alexandria ALEX

Alex-ID: agm005663748 · Space group: C2/c (#15)

Basic Information

Formula
Np2PaTe6
Alex-ID
agm005663748
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
547.56
ų
Cell a
7.1165
Å
Cell b
9.4994
Å
Cell c
9.4994
Å
α angle
65.64
°
β angle
72.79
°
γ angle
72.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2PaTe6
Np
4.00 · 22.2%
Pa
2.00 · 11.1%
Te
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0683
eV/atom
Formation energy
-0.6374
eV/atom
Corrected total energy
-119.9337
eV
Raw total energy
-119.9337
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
42.6817
Total magnetisation
18.0780
μB

Additional Information

Prototype ID

AB2C6_2156_spg15

Decomposition

PaTe2 NpTe2

Computed at

2023-07-09 21:08:09.990885

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: agm005663748).

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 agm005663748
data_agm005663748
_cell_length_a     7.11647
_cell_length_b     9.49939
_cell_length_c     9.49939
_cell_angle_alpha  65.64168
_cell_angle_beta   72.78971
_cell_angle_gamma  72.78971
_cell_volume       547.55533
_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
  Np1 Np 0.96310 0.77023 0.76581 1.00000
  Np2 Np 0.53690 0.23419 0.22977 1.00000
  Np3 Np 0.03690 0.22977 0.23419 1.00000
  Np4 Np 0.46310 0.76581 0.77023 1.00000
  Pa1 Pa 0.25000 0.33239 0.66761 1.00000
  Pa2 Pa 0.75000 0.66761 0.33239 1.00000
  Te1 Te 0.32717 0.68378 0.52523 1.00000
  Te2 Te 0.17283 0.47477 0.31622 1.00000
  Te3 Te 0.67283 0.31622 0.47477 1.00000
  Te4 Te 0.82717 0.52523 0.68378 1.00000
  Te5 Te 0.80188 0.92495 0.43631 1.00000
  Te6 Te 0.69812 0.56369 0.07505 1.00000
  Te7 Te 0.19812 0.07505 0.56369 1.00000
  Te8 Te 0.30188 0.43631 0.92495 1.00000
  Te9 Te 0.07048 0.82895 0.03713 1.00000
  Te10 Te 0.42952 0.96287 0.17105 1.00000
  Te11 Te 0.92952 0.17105 0.96287 1.00000
  Te12 Te 0.57048 0.03713 0.82895 1.00000
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