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Mg2Np5H2

Alexandria ALEX

Alex-ID: agm007363682 · Space group: P-1 (#2)

Basic Information

Formula
Mg2Np5H2
Alex-ID
agm007363682
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
154.27
ų
Cell a
3.5191
Å
Cell b
6.4388
Å
Cell c
7.1903
Å
α angle
75.63
°
β angle
78.17
°
γ angle
89.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Np5H2
Mg
2.00 · 22.2%
Np
5.00 · 55.6%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2853
eV/atom
Formation energy
0.1808
eV/atom
Corrected total energy
-72.7449
eV
Raw total energy
-72.7449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
14.7621
Total magnetisation
-0.0597
μB

Additional Information

Prototype ID

A2B2C5_1349_spg2

Decomposition

NpH3 Mg Np

Computed at

2024-03-26 04:50:04.652039

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: agm007363682).

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 agm007363682
data_agm007363682
_cell_length_a     3.51911
_cell_length_b     6.43878
_cell_length_c     7.19027
_cell_angle_alpha  75.63435
_cell_angle_beta   78.17254
_cell_angle_gamma  89.87502
_cell_volume       154.27368
_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 0.61520 0.84931 0.66751 1.00000
  Mg2 Mg 0.38480 0.15069 0.33249 1.00000
  Np1 Np 0.21295 0.63668 0.33960 1.00000
  Np2 Np 0.78705 0.36332 0.66040 1.00000
  Np3 Np 0.81659 0.61731 0.10824 1.00000
  Np4 Np 0.18341 0.38269 0.89176 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
  H1 H 0.92944 0.33695 0.35577 1.00000
  H2 H 0.07056 0.66305 0.64423 1.00000
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