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NpCd2H8Au

Alexandria ALEX

Alex-ID: agm007242279 · Space group: C2/m (#12)

Basic Information

Formula
NpCd2H8Au
Alex-ID
agm007242279
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
132.36
ų
Cell a
3.6251
Å
Cell b
6.2814
Å
Cell c
6.1044
Å
α angle
84.67
°
β angle
89.25
°
γ angle
106.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpCd2H8Au
Np
1.00 · 8.3%
Cd
2.00 · 16.7%
H
8.00 · 66.7%
Au
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2075
eV/atom
Formation energy
0.0357
eV/atom
Corrected total energy
-43.5547
eV
Raw total energy
-43.5547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
5.7073
Total magnetisation
3.7573
μB

Additional Information

Prototype ID

ABC2D8_1647_spg1

Decomposition

CdAu CdH4 NpH3 H6Au

Computed at

2024-10-22 02:23:37.486015

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: agm007242279).

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 agm007242279
data_agm007242279
_cell_length_a     3.62512
_cell_length_b     6.28135
_cell_length_c     6.10445
_cell_angle_alpha  84.67152
_cell_angle_beta   89.25187
_cell_angle_gamma  106.82026
_cell_volume       132.36412
_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 0.50000 0.00000 0.50000 1.00000
  Cd1 Cd 0.20279 0.41738 0.71615 1.00000
  Cd2 Cd 0.79721 0.58262 0.28385 1.00000
  H1 H 0.65520 0.29896 0.22557 1.00000
  H2 H 0.04395 0.07832 0.25988 1.00000
  H3 H 0.36647 0.72207 0.27181 1.00000
  H4 H 0.34480 0.70104 0.77443 1.00000
  H5 H 0.95605 0.92168 0.74012 1.00000
  H6 H 0.63353 0.27793 0.72819 1.00000
  H7 H 0.10915 0.21674 0.47567 1.00000
  H8 H 0.89085 0.78326 0.52433 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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