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Mg2NpH8Au

Alexandria ALEX

Alex-ID: agm007242250 · Space group: C2/m (#12)

Basic Information

Formula
Mg2NpH8Au
Alex-ID
agm007242250
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
121.11
ų
Cell a
5.0945
Å
Cell b
5.0945
Å
Cell c
6.6763
Å
α angle
81.40
°
β angle
81.40
°
γ angle
45.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2NpH8Au
Mg
2.00 · 16.7%
Np
1.00 · 8.3%
H
8.00 · 66.7%
Au
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2755
eV/atom
Formation energy
-0.0345
eV/atom
Corrected total energy
-45.7390
eV
Raw total energy
-45.7390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
8.8388
Total magnetisation
3.3168
μB

Additional Information

Prototype ID

ABC2D8_647_spg2

Decomposition

MgNpH6 MgH6 MgAu NpH3

Computed at

2024-08-14 08:40:36.409989

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: agm007242250).

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 agm007242250
data_agm007242250
_cell_length_a     5.09451
_cell_length_b     5.09451
_cell_length_c     6.67634
_cell_angle_alpha  81.40353
_cell_angle_beta   81.40353
_cell_angle_gamma  45.09600
_cell_volume       121.11302
_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 0.70686 0.70686 0.19246 1.00000
  Mg2 Mg 0.29314 0.29314 0.80754 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  H1 H 0.79124 0.79124 0.68666 1.00000
  H2 H 0.30139 0.73503 0.79816 1.00000
  H3 H 0.73503 0.30139 0.79816 1.00000
  H4 H 0.20876 0.20876 0.31334 1.00000
  H5 H 0.69861 0.26497 0.20184 1.00000
  H6 H 0.26497 0.69861 0.20184 1.00000
  H7 H 0.61184 0.61184 0.46602 1.00000
  H8 H 0.38816 0.38816 0.53398 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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