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NpCd2H7

Alexandria ALEX

Alex-ID: agm006197490 · Space group: Cm (#8)

Basic Information

Formula
NpCd2H7
Alex-ID
agm006197490
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
95.12
ų
Cell a
5.8572
Å
Cell b
6.2731
Å
Cell c
4.2162
Å
α angle
109.74
°
β angle
44.05
°
γ angle
117.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpCd2H7
Np
1.00 · 10.0%
H
7.00 · 70.0%
Cd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2107
eV/atom
Formation energy
0.0414
eV/atom
Corrected total energy
-37.0518
eV
Raw total energy
-37.0518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0922
eV
DOS at Fermi level
5.7135
Total magnetisation
3.8284
μB

Additional Information

Prototype ID

AB2C7_313_spg2

Decomposition

CdH4 Cd NpH3

Computed at

2023-10-29 13:10:16

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: agm006197490).

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 agm006197490
data_agm006197490
_cell_length_a     5.85723
_cell_length_b     6.27314
_cell_length_c     4.21619
_cell_angle_alpha  109.73859
_cell_angle_beta   44.05442
_cell_angle_gamma  117.98592
_cell_volume       95.12317
_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 0.01214 0.39059 0.95050 1.00000
  H1 H 0.90240 0.71617 0.22100 1.00000
  H2 H 0.96075 0.01085 0.80959 1.00000
  H3 H 0.48959 0.34926 0.66666 1.00000
  H4 H 0.90392 0.19870 0.46188 1.00000
  H5 H 0.41953 0.74406 0.72142 1.00000
  H6 H 0.48828 0.34767 0.23947 1.00000
  H7 H 0.09837 0.56765 0.45319 1.00000
  Cd1 Cd 0.30886 0.03985 0.97847 1.00000
  Cd2 Cd 0.64854 0.69258 0.96599 1.00000
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