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NpCu3H8

Alexandria ALEX

Alex-ID: agm007561580 · Space group: C2/m (#12)

Basic Information

Formula
NpCu3H8
Alex-ID
agm007561580
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
99.56
ų
Cell a
4.0911
Å
Cell b
4.0911
Å
Cell c
6.5335
Å
α angle
82.72
°
β angle
82.72
°
γ angle
67.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpCu3H8
Np
1.00 · 8.3%
Cu
3.00 · 25.0%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2363
eV/atom
Formation energy
0.1063
eV/atom
Corrected total energy
-50.0624
eV
Raw total energy
-50.0624
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
8.5867
Total magnetisation
3.8988
μB

Additional Information

Prototype ID

AB3C8_188_spg147

Decomposition

CuH4 Cu NpH3

Computed at

2024-02-09 09:20:05

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: agm007561580).

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 agm007561580
data_agm007561580
_cell_length_a     4.09111
_cell_length_b     4.09111
_cell_length_c     6.53347
_cell_angle_alpha  82.71976
_cell_angle_beta   82.71976
_cell_angle_gamma  67.09410
_cell_volume       99.55774
_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
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.65047 0.65047 0.19403 1.00000
  Cu3 Cu 0.34953 0.34953 0.80597 1.00000
  H1 H 0.29224 0.78966 0.78947 1.00000
  H2 H 0.77681 0.77681 0.95146 1.00000
  H3 H 0.66778 0.66778 0.44627 1.00000
  H4 H 0.33222 0.33222 0.55373 1.00000
  H5 H 0.22319 0.22319 0.04854 1.00000
  H6 H 0.78966 0.29224 0.78947 1.00000
  H7 H 0.21034 0.70776 0.21053 1.00000
  H8 H 0.70776 0.21034 0.21053 1.00000
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