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Mg2Np2H5

Alexandria ALEX

Alex-ID: agm006468596 · Space group: Ima2 (#46)

Basic Information

Formula
Mg2Np2H5
Alex-ID
agm006468596
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
225.28
ų
Cell a
8.1460
Å
Cell b
8.1460
Å
Cell c
8.1460
Å
α angle
142.74
°
β angle
135.98
°
γ angle
59.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Np2H5
Mg
4.00 · 22.2%
Np
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2537
eV/atom
Formation energy
-0.0074
eV/atom
Corrected total energy
-90.6717
eV
Raw total energy
-90.6717
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
19.4847
Total magnetisation
16.9147
μB

Additional Information

Prototype ID

A2B2C5_129_spg46

Decomposition

NpH3 Mg Np

Computed at

2024-02-28 02:51:57.102997

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: agm006468596).

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 agm006468596
data_agm006468596
_cell_length_a     8.14598
_cell_length_b     8.14598
_cell_length_c     8.14598
_cell_angle_alpha  142.74410
_cell_angle_beta   135.97764
_cell_angle_gamma  59.00199
_cell_volume       225.28458
_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
  Mg1 Mg 0.20779 0.50039 0.45794 1.00000
  Mg2 Mg 0.79221 0.25016 0.29261 1.00000
  Mg3 Mg 0.54245 0.00039 0.29261 1.00000
  Mg4 Mg 0.45755 0.75016 0.45794 1.00000
  Np1 Np 0.00000 0.88774 0.88774 1.00000
  Np2 Np 0.50000 0.38774 0.88774 1.00000
  Np3 Np 0.08413 0.14007 0.72419 1.00000
  Np4 Np 0.91587 0.64007 0.05594 1.00000
  H1 H 0.14119 0.03055 0.39031 1.00000
  H2 H 0.85881 0.24912 0.88935 1.00000
  H3 H 0.14023 0.53055 0.88935 1.00000
  H4 H 0.85977 0.74912 0.39031 1.00000
  H5 H 0.54428 0.56999 0.81711 1.00000
  H6 H 0.45572 0.27283 0.02571 1.00000
  H7 H 0.25288 0.06999 0.02571 1.00000
  H8 H 0.74712 0.77283 0.81711 1.00000
  H9 H 0.25563 0.76316 0.51879 1.00000
  H10 H 0.74437 0.26316 0.50753 1.00000
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