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Np2Zn3H10

Alexandria ALEX

Alex-ID: agm006288123 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Np2Zn3H10
Alex-ID
agm006288123
Elements
3
Sites
30
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
275.42
ų
Cell a
8.8211
Å
Cell b
8.8211
Å
Cell c
6.6747
Å
α angle
72.17
°
β angle
72.17
°
γ angle
34.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Zn3H10
Np
4.00 · 13.3%
Zn
6.00 · 20.0%
H
20.00 · 66.7%

Energy & Stability

Energy above hull
0.1823
eV/atom
Formation energy
-0.0223
eV/atom
Corrected total energy
-124.8974
eV
Raw total energy
-124.8974
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
21.3534
Total magnetisation
18.2129
μB

Additional Information

Prototype ID

A2B3C10_26_spg12

Decomposition

ZnH2 Zn NpH3

Computed at

2024-08-07 17:02:11.151212

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: agm006288123).

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 agm006288123
data_agm006288123
_cell_length_a     8.82115
_cell_length_b     8.82115
_cell_length_c     6.67469
_cell_angle_alpha  72.17256
_cell_angle_beta   72.17256
_cell_angle_gamma  34.03881
_cell_volume       275.41867
_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 0.74002 0.74002 0.68622 1.00000
  Np2 Np 0.25998 0.25998 0.31378 1.00000
  Np3 Np 0.62533 0.62533 0.25450 1.00000
  Np4 Np 0.37467 0.37467 0.74550 1.00000
  Zn1 Zn 0.92813 0.92813 0.45421 1.00000
  Zn2 Zn 0.07187 0.07187 0.54579 1.00000
  Zn3 Zn 0.82589 0.82589 0.04332 1.00000
  Zn4 Zn 0.17411 0.17411 0.95668 1.00000
  Zn5 Zn 0.73960 0.26040 0.00000 1.00000
  Zn6 Zn 0.26040 0.73960 0.00000 1.00000
  H1 H 0.59271 0.17075 0.05428 1.00000
  H2 H 0.17075 0.59271 0.05428 1.00000
  H3 H 0.40729 0.82925 0.94572 1.00000
  H4 H 0.82925 0.40729 0.94572 1.00000
  H5 H 0.58126 0.10635 0.47970 1.00000
  H6 H 0.10635 0.58126 0.47970 1.00000
  H7 H 0.41874 0.89365 0.52030 1.00000
  H8 H 0.89365 0.41874 0.52030 1.00000
  H9 H 0.97745 0.97745 0.18803 1.00000
  H10 H 0.02255 0.02255 0.81197 1.00000
  H11 H 0.86706 0.86706 0.75140 1.00000
  H12 H 0.13294 0.13294 0.24860 1.00000
  H13 H 0.75741 0.75741 0.31710 1.00000
  H14 H 0.24259 0.24259 0.68290 1.00000
  H15 H 0.49920 0.49920 0.20013 1.00000
  H16 H 0.50080 0.50080 0.79987 1.00000
  H17 H 0.73962 0.26038 0.50000 1.00000
  H18 H 0.26038 0.73962 0.50000 1.00000
  H19 H 0.50000 0.00000 0.00000 1.00000
  H20 H 0.00000 0.50000 0.00000 1.00000
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