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Np6In2H

Alexandria ALEX

Alex-ID: agm006499751 · Space group: P2_1/c (#14)

Basic Information

Formula
Np6In2H
Alex-ID
agm006499751
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
342.71
ų
Cell a
5.7027
Å
Cell b
6.3471
Å
Cell c
11.3866
Å
α angle
56.26
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np6In2H
Np
12.00 · 66.7%
In
4.00 · 22.2%
H
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1860
eV/atom
Formation energy
0.1338
eV/atom
Corrected total energy
-170.4387
eV
Raw total energy
-170.4387
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
41.8308
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_394_spg128

Decomposition

Np In NpH3

Computed at

2024-03-01 18:23:33.741218

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: agm006499751).

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 agm006499751
data_agm006499751
_cell_length_a     5.70273
_cell_length_b     6.34708
_cell_length_c     11.38656
_cell_angle_alpha  56.25594
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       342.70916
_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 0.98493 0.11483 0.77447 1.00000
  Np2 Np 0.79554 0.18153 0.55320 1.00000
  Np3 Np 0.73146 0.88103 0.97929 1.00000
  Np4 Np 0.23146 0.11897 0.52071 1.00000
  Np5 Np 0.29554 0.81847 0.94680 1.00000
  Np6 Np 0.48493 0.88517 0.72553 1.00000
  Np7 Np 0.01507 0.88517 0.22553 1.00000
  Np8 Np 0.20446 0.81847 0.44680 1.00000
  Np9 Np 0.26854 0.11897 0.02071 1.00000
  Np10 Np 0.76854 0.88103 0.47929 1.00000
  Np11 Np 0.70446 0.18153 0.05320 1.00000
  Np12 Np 0.51507 0.11483 0.27447 1.00000
  In1 In 0.50584 0.60888 0.28648 1.00000
  In2 In 0.00584 0.39112 0.21352 1.00000
  In3 In 0.99416 0.60888 0.78648 1.00000
  In4 In 0.49416 0.39112 0.71352 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.00000 0.50000 0.50000 1.00000
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