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MgNpH5

Alexandria ALEX

Alex-ID: agm007355011 · Space group: C2/c (#15)

Basic Information

Formula
MgNpH5
Alex-ID
agm007355011
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
125.06
ų
Cell a
6.8958
Å
Cell b
6.8958
Å
Cell c
4.8683
Å
α angle
89.13
°
β angle
89.13
°
γ angle
147.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgNpH5
Mg
2.00 · 14.3%
Np
2.00 · 14.3%
H
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0999
eV/atom
Formation energy
-0.2243
eV/atom
Corrected total energy
-64.6081
eV
Raw total energy
-64.6081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
12.7903
Total magnetisation
8.0013
μB

Additional Information

Prototype ID

ABC5_1740_spg2

Decomposition

MgNpH5

Computed at

2024-02-08 08:17:38

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: agm007355011).

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 agm007355011
data_agm007355011
_cell_length_a     6.89579
_cell_length_b     6.89579
_cell_length_c     4.86826
_cell_angle_alpha  89.13105
_cell_angle_beta   89.13105
_cell_angle_gamma  147.24790
_cell_volume       125.05901
_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 0.06502 0.93498 0.25000 1.00000
  Mg2 Mg 0.93498 0.06502 0.75000 1.00000
  Np1 Np 0.32009 0.67991 0.25000 1.00000
  Np2 Np 0.67991 0.32009 0.75000 1.00000
  H1 H 0.23529 0.31197 0.40759 1.00000
  H2 H 0.19567 0.83022 0.51678 1.00000
  H3 H 0.33169 0.66831 0.75000 1.00000
  H4 H 0.16978 0.80433 0.98322 1.00000
  H5 H 0.31197 0.23529 0.90759 1.00000
  H6 H 0.68803 0.76471 0.09241 1.00000
  H7 H 0.83022 0.19567 0.01678 1.00000
  H8 H 0.66831 0.33169 0.25000 1.00000
  H9 H 0.80433 0.16978 0.48322 1.00000
  H10 H 0.76471 0.68803 0.59241 1.00000
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