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MgNp(ZnH3)2

Alexandria ALEX

Alex-ID: agm007669003 · Space group: P-1 (#2)

Basic Information

Formula
MgNp(ZnH3)2
Alex-ID
agm007669003
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
121.52
ų
Cell a
4.7459
Å
Cell b
5.4649
Å
Cell c
6.2519
Å
α angle
97.73
°
β angle
87.49
°
γ angle
50.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgNp(ZnH3)2
Mg
1.00 · 10.0%
Np
1.00 · 10.0%
Zn
2.00 · 20.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2319
eV/atom
Formation energy
-0.0056
eV/atom
Corrected total energy
-36.5866
eV
Raw total energy
-36.5866
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
7.2909
Total magnetisation
4.3269
μB

Additional Information

Prototype ID

ABC2D6_333_spg12

Decomposition

MgNpH6 Zn

Computed at

2025-04-28 18:01:14

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: agm007669003).

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 agm007669003
data_agm007669003
_cell_length_a     4.74587
_cell_length_b     5.46489
_cell_length_c     6.25188
_cell_angle_alpha  97.72766
_cell_angle_beta   87.49345
_cell_angle_gamma  50.13994
_cell_volume       121.52298
_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 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.64418 0.94378 0.67125 1.00000
  Zn2 Zn 0.35582 0.05622 0.32875 1.00000
  H1 H 0.44162 0.81858 0.80479 1.00000
  H2 H 0.05618 0.67599 0.77618 1.00000
  H3 H 0.40841 0.72227 0.19958 1.00000
  H4 H 0.55838 0.18142 0.19521 1.00000
  H5 H 0.94382 0.32401 0.22382 1.00000
  H6 H 0.59159 0.27773 0.80042 1.00000
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