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NpMn(ZnH4)2

Alexandria ALEX

Alex-ID: agm004912932 · Space group: P-1 (#2)

Basic Information

Formula
NpMn(ZnH4)2
Alex-ID
agm004912932
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
98.00
ų
Cell a
4.3279
Å
Cell b
4.4874
Å
Cell c
5.9723
Å
α angle
57.70
°
β angle
88.86
°
γ angle
90.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpMn(ZnH4)2
Np
1.00 · 8.3%
Mn
1.00 · 8.3%
Zn
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0604
eV/atom
Formation energy
-0.1036
eV/atom
Corrected total energy
-51.8275
eV
Raw total energy
-51.8275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0852
eV
DOS at Fermi level
4.0098
Total magnetisation
4.0067
μB

Additional Information

Prototype ID

ABC2D8_311_spg2

Decomposition

MnZn2H5 NpH3

Computed at

2023-01-01 22:27:13.878982

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: agm004912932).

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 agm004912932
data_agm004912932
_cell_length_a     4.32794
_cell_length_b     4.48736
_cell_length_c     5.97230
_cell_angle_alpha  57.69849
_cell_angle_beta   88.85537
_cell_angle_gamma  90.27736
_cell_volume       98.00281
_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
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.49962 0.31617 0.78654 1.00000
  Zn2 Zn 0.50038 0.68383 0.21346 1.00000
  H1 H 0.05428 0.64682 0.30029 1.00000
  H2 H 0.79797 0.74596 0.93791 1.00000
  H3 H 0.74596 0.13885 0.12472 1.00000
  H4 H 0.94572 0.35318 0.69971 1.00000
  H5 H 0.20203 0.25404 0.06209 1.00000
  H6 H 0.25404 0.86115 0.87528 1.00000
  H7 H 0.49531 0.75857 0.55426 1.00000
  H8 H 0.50469 0.24143 0.44574 1.00000
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