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Np4TeSe8

Alexandria ALEX

Alex-ID: agm097635968 · Space group: Cm (#8)

Basic Information

Formula
Np4TeSe8
Alex-ID
agm097635968
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
432.92
ų
Cell a
7.2046
Å
Cell b
8.3225
Å
Cell c
8.4562
Å
α angle
119.47
°
β angle
80.16
°
γ angle
90.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np4TeSe8
Np
4.00 · 30.8%
Te
1.00 · 7.7%
Se
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1201
eV/atom
Formation energy
-0.8693
eV/atom
Corrected total energy
-94.1298
eV
Raw total energy
-94.1298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
35.9926
Total magnetisation
6.1038
μB

Additional Information

Prototype ID

AB4C8_729_spg2

Decomposition

Te NpSe2

Computed at

2025-06-22 13:58:01

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: agm097635968).

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 agm097635968
data_agm097635968
_cell_length_a     7.20464
_cell_length_b     8.32255
_cell_length_c     8.45620
_cell_angle_alpha  119.47448
_cell_angle_beta   80.16256
_cell_angle_gamma  90.09457
_cell_volume       432.91566
_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 0.96092 0.98710 0.00336 1.00000
  Np2 Np 0.04540 0.47892 0.49613 1.00000
  Np3 Np 0.96121 0.47782 0.00341 1.00000
  Np4 Np 0.98907 0.97853 0.49556 1.00000
  Te1 Te 0.62872 0.22370 0.98538 1.00000
  Se1 Se 0.20260 0.10713 0.27255 1.00000
  Se2 Se 0.19411 0.64099 0.81967 1.00000
  Se3 Se 0.20273 0.62761 0.27265 1.00000
  Se4 Se 0.18499 0.13106 0.80004 1.00000
  Se5 Se 0.76586 0.83853 0.21627 1.00000
  Se6 Se 0.79617 0.33834 0.67790 1.00000
  Se7 Se 0.77204 0.36970 0.27910 1.00000
  Se8 Se 0.79619 0.80056 0.67797 1.00000
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