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Mg2(NpH3)3

Alexandria ALEX

Alex-ID: agm006201345 · Space group: P-3m1 (#164)

Basic Information

Formula
Mg2(NpH3)3
Alex-ID
agm006201345
Elements
3
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
147.15
ų
Cell a
5.1596
Å
Cell b
5.1596
Å
Cell c
6.3826
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2(NpH3)3
Mg
2.00 · 14.3%
Np
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.2580
eV/atom
Formation energy
-0.0441
eV/atom
Corrected total energy
-71.7870
eV
Raw total energy
-71.7870
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
13.7830
Total magnetisation
15.6497
μB

Additional Information

Prototype ID

A2B3C9_308_spg164

Decomposition

NpH3 Mg

Computed at

2024-02-02 02:07:13

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: agm006201345).

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 agm006201345
data_agm006201345
_cell_length_a     5.15964
_cell_length_b     5.15964
_cell_length_c     6.38256
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       147.15108
_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 0.33333 0.66667 0.82290 1.00000
  Mg2 Mg 0.66667 0.33333 0.17710 1.00000
  Np1 Np 0.33333 0.66667 0.34396 1.00000
  Np2 Np 0.00000 0.00000 0.00000 1.00000
  Np3 Np 0.66667 0.33333 0.65604 1.00000
  H1 H 0.84109 0.68218 0.34170 1.00000
  H2 H 0.84109 0.15891 0.34170 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.15891 0.84109 0.65830 1.00000
  H5 H 0.68218 0.84109 0.65830 1.00000
  H6 H 0.31782 0.15891 0.34170 1.00000
  H7 H 0.15891 0.31782 0.65830 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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