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NpAgTeN

Alexandria ALEX

Alex-ID: agm005204076 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
NpAgTeN
Alex-ID
agm005204076
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
166.15
ų
Cell a
4.0032
Å
Cell b
4.0032
Å
Cell c
12.1932
Å
α angle
80.55
°
β angle
80.55
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpAgTeN
Np
2.00 · 25.0%
Ag
2.00 · 25.0%
Te
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1422
eV/atom
Formation energy
-0.7193
eV/atom
Corrected total energy
-59.5263
eV
Raw total energy
-59.5263
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
15.0484
Total magnetisation
5.9351
μB

Additional Information

Prototype ID

ABCD_1526_spg166

Decomposition

Ag2Te Np2TeN2

Computed at

2022-07-10 15:37:41.375649

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: agm005204076).

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 agm005204076
data_agm005204076
_cell_length_a     4.00315
_cell_length_b     4.00315
_cell_length_c     12.19321
_cell_angle_alpha  80.55185
_cell_angle_beta   80.55185
_cell_angle_gamma  60.00000
_cell_volume       166.15287
_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 0.12952 0.12952 0.61145 1.00000
  Np2 Np 0.87048 0.87048 0.38855 1.00000
  Ag1 Ag 0.68927 0.68927 0.93219 1.00000
  Ag2 Ag 0.31073 0.31073 0.06781 1.00000
  Te1 Te 0.59898 0.59898 0.20306 1.00000
  Te2 Te 0.40102 0.40102 0.79694 1.00000
  N1 N 0.81013 0.81013 0.56962 1.00000
  N2 N 0.18987 0.18987 0.43038 1.00000
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