Navigation

HEAS Data Platform · Materials Science Database

NpTePdN

Alexandria ALEX

Alex-ID: agm005204084 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
NpTePdN
Alex-ID
agm005204084
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
147.65
ų
Cell a
3.9707
Å
Cell b
3.9707
Å
Cell c
9.3652
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpTePdN
Np
2.00 · 25.0%
Te
2.00 · 25.0%
Pd
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0719
eV/atom
Formation energy
-0.8967
eV/atom
Corrected total energy
-65.6288
eV
Raw total energy
-65.6288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
18.9860
Total magnetisation
4.6415
μB

Additional Information

Prototype ID

ABCD_1467_spg129

Decomposition

Np2TeN2 Te7Pd20 Te2Pd3

Computed at

2022-07-10 15:38:18.515325

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: agm005204084).

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 agm005204084
data_agm005204084
_cell_length_a     3.97068
_cell_length_b     3.97068
_cell_length_c     9.36521
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       147.65445
_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 0.50000 0.00000 0.61708 1.00000
  Np2 Np 0.00000 0.50000 0.38292 1.00000
  Te1 Te 0.00000 0.50000 0.79831 1.00000
  Te2 Te 0.50000 0.00000 0.20169 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  N1 N 0.00000 0.00000 0.50000 1.00000
  N2 N 0.50000 0.50000 0.50000 1.00000
Get direct link