Navigation

HEAS Data Platform · Materials Science Database

Np2GaTe5

Alexandria ALEX

Alex-ID: agm006002129 · Space group: Pbam (#55)

Basic Information

Formula
Np2GaTe5
Alex-ID
agm006002129
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
457.99
ų
Cell a
4.1872
Å
Cell b
8.4378
Å
Cell c
12.9629
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2GaTe5
Np
4.00 · 25.0%
Ga
2.00 · 12.5%
Te
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0580
eV/atom
Formation energy
-0.5088
eV/atom
Corrected total energy
-97.3796
eV
Raw total energy
-97.3796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
38.9339
Total magnetisation
14.0749
μB

Additional Information

Prototype ID

AB2C5_1092_spg55

Decomposition

GaTe NpTe2

Computed at

2023-08-25 11:12:11

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: agm006002129).

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 agm006002129
data_agm006002129
_cell_length_a     4.18721
_cell_length_b     8.43780
_cell_length_c     12.96287
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       457.98905
_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 0.52536 0.17699 1.00000
  Np2 Np 0.50000 0.47464 0.82301 1.00000
  Np3 Np 0.50000 0.97464 0.67699 1.00000
  Np4 Np 0.50000 0.02536 0.32301 1.00000
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.00000 0.00000 0.50000 1.00000
  Te2 Te 0.00000 0.50000 0.00000 1.00000
  Te3 Te 0.00000 0.81938 0.19302 1.00000
  Te4 Te 0.00000 0.18062 0.80698 1.00000
  Te5 Te 0.00000 0.68062 0.69302 1.00000
  Te6 Te 0.00000 0.31938 0.30698 1.00000
  Te7 Te 0.50000 0.66827 0.40142 1.00000
  Te8 Te 0.50000 0.33173 0.59858 1.00000
  Te9 Te 0.50000 0.83173 0.90142 1.00000
  Te10 Te 0.50000 0.16827 0.09858 1.00000
Get direct link