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NpCu5H8

Alexandria ALEX

Alex-ID: agm006807643 · Space group: R3m (#160)

Basic Information

Formula
NpCu5H8
Alex-ID
agm006807643
Elements
3
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
124.30
ų
Cell a
5.4721
Å
Cell b
5.4721
Å
Cell c
5.4721
Å
α angle
63.29
°
β angle
63.29
°
γ angle
63.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpCu5H8
Np
1.00 · 7.1%
Cu
5.00 · 35.7%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2769
eV/atom
Formation energy
0.1656
eV/atom
Corrected total energy
-57.3402
eV
Raw total energy
-57.3402
eV

Electronic Structure

Indirect band gap
0.0167
eV
Direct band gap
0.0556
eV
DOS at Fermi level
9.3004
Total magnetisation
3.9902
μB

Additional Information

Prototype ID

AB5C8_44_spg216

Decomposition

CuH4 Cu NpH3

Computed at

2024-10-15 10:47:19.629512

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: agm006807643).

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 agm006807643
data_agm006807643
_cell_length_a     5.47214
_cell_length_b     5.47214
_cell_length_c     5.47214
_cell_angle_alpha  63.28757
_cell_angle_beta   63.28757
_cell_angle_gamma  63.28757
_cell_volume       124.30376
_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 0.09904 0.09904 0.09904 1.00000
  Cu1 Cu 0.87112 0.87112 0.87112 1.00000
  Cu2 Cu 0.49178 0.49178 0.49178 1.00000
  Cu3 Cu 0.50025 0.96822 0.50025 1.00000
  Cu4 Cu 0.96822 0.50025 0.50025 1.00000
  Cu5 Cu 0.50025 0.50025 0.96822 1.00000
  H1 H 0.74623 0.74623 0.74623 1.00000
  H2 H 0.26496 0.26496 0.26496 1.00000
  H3 H 0.80349 0.80349 0.24603 1.00000
  H4 H 0.24603 0.80349 0.80349 1.00000
  H5 H 0.80349 0.24603 0.80349 1.00000
  H6 H 0.27796 0.65654 0.27796 1.00000
  H7 H 0.65654 0.27796 0.27796 1.00000
  H8 H 0.27796 0.27796 0.65654 1.00000
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