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Np2Te2H5

Alexandria ALEX

Alex-ID: agm007182014 · Space group: P-1 (#2)

Basic Information

Formula
Np2Te2H5
Alex-ID
agm007182014
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
123.14
ų
Cell a
3.8061
Å
Cell b
6.5843
Å
Cell c
7.1594
Å
α angle
71.87
°
β angle
57.02
°
γ angle
54.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Te2H5
Np
2.00 · 22.2%
Te
2.00 · 22.2%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0960
eV/atom
Formation energy
-0.3361
eV/atom
Corrected total energy
-51.3884
eV
Raw total energy
-51.3884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
12.9137
Total magnetisation
6.9988
μB

Additional Information

Prototype ID

A2B2C5_879_spg12

Decomposition

NpTeH H2

Computed at

2024-07-09 19:09:43.203685

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: agm007182014).

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 agm007182014
data_agm007182014
_cell_length_a     3.80613
_cell_length_b     6.58426
_cell_length_c     7.15942
_cell_angle_alpha  71.86544
_cell_angle_beta   57.02425
_cell_angle_gamma  54.89713
_cell_volume       123.13874
_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 0.38743 0.61751 0.75143 1.00000
  Np2 Np 0.61257 0.38249 0.24857 1.00000
  Te1 Te 0.41899 0.11429 0.74361 1.00000
  Te2 Te 0.58101 0.88571 0.25639 1.00000
  H1 H 0.30117 0.39269 0.05518 1.00000
  H2 H 0.69883 0.60732 0.94482 1.00000
  H3 H 0.09754 0.60576 0.55487 1.00000
  H4 H 0.90246 0.39424 0.44513 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
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