Navigation

HEAS Data Platform · Materials Science Database

NpTe2As2Pd7

Alexandria ALEX

Alex-ID: agm004593006 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
NpTe2As2Pd7
Alex-ID
agm004593006
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
246.17
ų
Cell a
4.0409
Å
Cell b
4.0409
Å
Cell c
15.3438
Å
α angle
82.43
°
β angle
82.43
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpTe2As2Pd7
Np
1.00 · 8.3%
Te
2.00 · 16.7%
As
2.00 · 16.7%
Pd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1136
eV/atom
Formation energy
-0.3351
eV/atom
Corrected total energy
-68.8936
eV
Raw total energy
-68.8936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
15.3163
Total magnetisation
3.6138
μB

Additional Information

Prototype ID

AB2C2D7_158_spg139

Decomposition

Te2Pd3 Np(AsPd2)2

Computed at

2022-06-25 08:26:08.502645

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: agm004593006).

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 agm004593006
data_agm004593006
_cell_length_a     4.04093
_cell_length_b     4.04093
_cell_length_c     15.34383
_cell_angle_alpha  82.43423
_cell_angle_beta   82.43419
_cell_angle_gamma  89.98482
_cell_volume       246.17099
_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 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.79045 0.79045 0.41878 1.00000
  Te2 Te 0.20955 0.20955 0.58122 1.00000
  As1 As 0.62133 0.62133 0.75859 1.00000
  As2 As 0.37867 0.37867 0.24141 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.29802 0.29802 0.40306 1.00000
  Pd3 Pd 0.70198 0.70198 0.59694 1.00000
  Pd4 Pd 0.92721 0.42740 0.14455 1.00000
  Pd5 Pd 0.42740 0.92721 0.14455 1.00000
  Pd6 Pd 0.57260 0.07279 0.85545 1.00000
  Pd7 Pd 0.07279 0.57260 0.85545 1.00000
Get direct link