Navigation

HEAS Data Platform · Materials Science Database

MgNp(H3Au)2

Alexandria ALEX

Alex-ID: agm007705159 · Space group: C2/c (#15)

Basic Information

Formula
MgNp(H3Au)2
Alex-ID
agm007705159
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
216.91
ų
Cell a
6.3693
Å
Cell b
6.3693
Å
Cell c
5.7553
Å
α angle
75.89
°
β angle
75.89
°
γ angle
95.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgNp(H3Au)2
Mg
2.00 · 10.0%
Np
2.00 · 10.0%
H
12.00 · 60.0%
Au
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1734
eV/atom
Formation energy
-0.1180
eV/atom
Corrected total energy
-83.4166
eV
Raw total energy
-83.4166
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
17.6090
Total magnetisation
7.9630
μB

Additional Information

Prototype ID

ABC2D6_577_spg15

Decomposition

MgH6 MgAu3 NpH3 H6Au

Computed at

2024-02-08 19:14:02

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: agm007705159).

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 agm007705159
data_agm007705159
_cell_length_a     6.36927
_cell_length_b     6.36927
_cell_length_c     5.75526
_cell_angle_alpha  75.88921
_cell_angle_beta   75.88921
_cell_angle_gamma  95.01379
_cell_volume       216.90737
_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 0.56771 0.43229 0.25000 1.00000
  Mg2 Mg 0.43229 0.56771 0.75000 1.00000
  Np1 Np 0.19022 0.80978 0.25000 1.00000
  Np2 Np 0.80978 0.19022 0.75000 1.00000
  H1 H 0.55036 0.98656 0.11686 1.00000
  H2 H 0.01344 0.44964 0.38314 1.00000
  H3 H 0.44964 0.01344 0.88314 1.00000
  H4 H 0.98656 0.55036 0.61686 1.00000
  H5 H 0.80892 0.86335 0.59095 1.00000
  H6 H 0.13665 0.19108 0.90905 1.00000
  H7 H 0.19108 0.13665 0.40905 1.00000
  H8 H 0.86335 0.80892 0.09095 1.00000
  H9 H 0.34640 0.57177 0.44892 1.00000
  H10 H 0.42823 0.65360 0.05108 1.00000
  H11 H 0.65360 0.42823 0.55108 1.00000
  H12 H 0.57177 0.34640 0.94892 1.00000
  Au1 Au 0.95247 0.69047 0.84882 1.00000
  Au2 Au 0.30953 0.04753 0.65118 1.00000
  Au3 Au 0.04753 0.30953 0.15118 1.00000
  Au4 Au 0.69047 0.95247 0.34882 1.00000
Get direct link