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NpZnH5

Alexandria ALEX

Alex-ID: agm007355029 · Space group: Cmcm (#63)

Basic Information

Formula
NpZnH5
Alex-ID
agm007355029
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
137.20
ų
Cell a
8.3088
Å
Cell b
8.3088
Å
Cell c
4.8845
Å
α angle
90.00
°
β angle
90.00
°
γ angle
155.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpZnH5
Np
2.00 · 14.3%
Zn
2.00 · 14.3%
H
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1294
eV/atom
Formation energy
-0.0899
eV/atom
Corrected total energy
-62.0937
eV
Raw total energy
-62.0937
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
14.9501
Total magnetisation
7.9546
μB

Additional Information

Prototype ID

ABC5_823_spg15

Decomposition

ZnH2 NpH3

Computed at

2024-02-10 15:18:43

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: agm007355029).

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 agm007355029
data_agm007355029
_cell_length_a     8.30877
_cell_length_b     8.30877
_cell_length_c     4.88454
_cell_angle_alpha  90.00067
_cell_angle_beta   90.00067
_cell_angle_gamma  155.99135
_cell_volume       137.20118
_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 0.33210 0.66790 0.75000 1.00000
  Np2 Np 0.66790 0.33210 0.25000 1.00000
  Zn1 Zn 0.11533 0.88467 0.75000 1.00000
  Zn2 Zn 0.88467 0.11533 0.25000 1.00000
  H1 H 0.92177 0.07826 0.56320 1.00000
  H2 H 0.21805 0.78189 0.48653 1.00000
  H3 H 0.35194 0.64806 0.25000 1.00000
  H4 H 0.21811 0.78195 0.01347 1.00000
  H5 H 0.07826 0.92177 0.06320 1.00000
  H6 H 0.92174 0.07823 0.93680 1.00000
  H7 H 0.78189 0.21805 0.98653 1.00000
  H8 H 0.64806 0.35194 0.75000 1.00000
  H9 H 0.78195 0.21811 0.51347 1.00000
  H10 H 0.07823 0.92174 0.43680 1.00000
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