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NpZn(CuH4)2

Alexandria ALEX

Alex-ID: agm007479727 · Space group: P1 (#1)

Basic Information

Formula
NpZn(CuH4)2
Alex-ID
agm007479727
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
99.00
ų
Cell a
4.0848
Å
Cell b
4.6053
Å
Cell c
6.2004
Å
α angle
82.89
°
β angle
109.21
°
γ angle
115.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpZn(CuH4)2
Np
1.00 · 8.3%
Zn
1.00 · 8.3%
Cu
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1606
eV/atom
Formation energy
0.0204
eV/atom
Corrected total energy
-48.2118
eV
Raw total energy
-48.2118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
10.5166
Total magnetisation
3.0034
μB

Additional Information

Prototype ID

ABC2D8_708_spg12

Decomposition

Zn8Cu5 NpH3 Cu CuH4

Computed at

2024-08-07 23:54:47.844353

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: agm007479727).

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 agm007479727
data_agm007479727
_cell_length_a     4.08483
_cell_length_b     4.60533
_cell_length_c     6.20043
_cell_angle_alpha  82.88856
_cell_angle_beta   109.21247
_cell_angle_gamma  115.96512
_cell_volume       98.99975
_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 0.22597 0.46850 0.74500 1.00000
  Zn1 Zn 0.42927 0.58930 0.27147 1.00000
  Cu1 Cu 0.70227 0.18238 0.13768 1.00000
  Cu2 Cu 0.38605 0.06315 0.49626 1.00000
  H1 H 0.19142 0.96453 0.72184 1.00000
  H2 H 0.95523 0.16600 0.41188 1.00000
  H3 H 0.82183 0.46091 0.93935 1.00000
  H4 H 0.14961 0.68935 0.39406 1.00000
  H5 H 0.30027 0.23481 0.08582 1.00000
  H6 H 0.72350 0.96591 0.71343 1.00000
  H7 H 0.58408 0.80646 0.05300 1.00000
  H8 H 0.63696 0.47466 0.55790 1.00000
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