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Np4Te3N2

Alexandria ALEX

Alex-ID: agm005647667 · Space group: C2/m (#12)

Basic Information

Formula
Np4Te3N2
Alex-ID
agm005647667
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
210.37
ų
Cell a
3.9210
Å
Cell b
7.0760
Å
Cell c
8.9541
Å
α angle
117.01
°
β angle
90.00
°
γ angle
106.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np4Te3N2
Np
4.00 · 44.4%
Te
3.00 · 33.3%
N
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1122
eV/atom
Formation energy
-0.9276
eV/atom
Corrected total energy
-85.4411
eV
Raw total energy
-85.4411
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
32.5227
Total magnetisation
0.8326
μB

Additional Information

Prototype ID

A2B3C4_679_spg2

Decomposition

Np2TeN2 Np2Te Np3Te4

Computed at

2023-06-27 19:36:40.197036

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: agm005647667).

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 agm005647667
data_agm005647667
_cell_length_a     3.92103
_cell_length_b     7.07604
_cell_length_c     8.95414
_cell_angle_alpha  117.00669
_cell_angle_beta   90.00000
_cell_angle_gamma  106.08504
_cell_volume       210.37029
_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 0.69421 0.38841 0.12001 1.00000
  Np2 Np 0.30579 0.61159 0.87999 1.00000
  Np3 Np 0.87474 0.74949 0.57968 1.00000
  Np4 Np 0.12526 0.25051 0.42032 1.00000
  Te1 Te 0.60420 0.20839 0.71030 1.00000
  Te2 Te 0.00000 0.00000 0.00000 1.00000
  Te3 Te 0.39580 0.79161 0.28970 1.00000
  N1 N 0.69586 0.39172 0.36653 1.00000
  N2 N 0.30414 0.60828 0.63347 1.00000
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