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MgNp(H3Au)2

Alexandria ALEX

Alex-ID: agm007999769 · Space group: C2/c (#15)

Basic Information

Formula
MgNp(H3Au)2
Alex-ID
agm007999769
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
220.95
ų
Cell a
6.8956
Å
Cell b
6.8956
Å
Cell c
4.8303
Å
α angle
89.20
°
β angle
89.20
°
γ angle
105.79
°

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
0.2749
eV/atom
Formation energy
-0.0165
eV/atom
Corrected total energy
-81.3870
eV
Raw total energy
-81.3870
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0268
eV
DOS at Fermi level
14.6390
Total magnetisation
7.8182
μB

Additional Information

Prototype ID

ABC2D6_573_spg15

Decomposition

MgH6 MgAu3 NpH3 H6Au

Computed at

2024-02-09 08:52:05

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: agm007999769).

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 agm007999769
data_agm007999769
_cell_length_a     6.89555
_cell_length_b     6.89555
_cell_length_c     4.83032
_cell_angle_alpha  89.20000
_cell_angle_beta   89.20000
_cell_angle_gamma  105.79315
_cell_volume       220.94620
_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 0.10905 0.89095 0.25000 1.00000
  Mg2 Mg 0.89095 0.10905 0.75000 1.00000
  Np1 Np 0.65347 0.34653 0.25000 1.00000
  Np2 Np 0.34653 0.65347 0.75000 1.00000
  H1 H 0.68039 0.06557 0.05671 1.00000
  H2 H 0.93443 0.31961 0.44329 1.00000
  H3 H 0.31961 0.93443 0.94329 1.00000
  H4 H 0.06557 0.68039 0.55671 1.00000
  H5 H 0.62187 0.57025 0.90538 1.00000
  H6 H 0.42975 0.37813 0.59462 1.00000
  H7 H 0.37813 0.42975 0.09462 1.00000
  H8 H 0.57025 0.62187 0.40538 1.00000
  H9 H 0.36252 0.87060 0.41338 1.00000
  H10 H 0.12940 0.63748 0.08662 1.00000
  H11 H 0.63748 0.12940 0.58662 1.00000
  H12 H 0.87060 0.36252 0.91338 1.00000
  Au1 Au 0.85659 0.67484 0.75178 1.00000
  Au2 Au 0.32516 0.14341 0.74822 1.00000
  Au3 Au 0.14341 0.32516 0.24822 1.00000
  Au4 Au 0.67484 0.85659 0.25178 1.00000
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