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NpCd(H4Au)2

Alexandria ALEX

Alex-ID: agm007479746 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
NpCd(H4Au)2
Alex-ID
agm007479746
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
137.20
ų
Cell a
4.5644
Å
Cell b
4.5644
Å
Cell c
8.6475
Å
α angle
61.02
°
β angle
61.02
°
γ angle
80.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpCd(H4Au)2
Np
1.00 · 8.3%
Cd
1.00 · 8.3%
H
8.00 · 66.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2362
eV/atom
Formation energy
0.0735
eV/atom
Corrected total energy
-45.4545
eV
Raw total energy
-45.4545
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0523
eV
DOS at Fermi level
7.2762
Total magnetisation
3.9763
μB

Additional Information

Prototype ID

ABC2D8_471_spg2

Decomposition

CdAu Cd2Au3 NpH3 H6Au

Computed at

2024-08-07 23:45:39.092646

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: agm007479746).

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 agm007479746
data_agm007479746
_cell_length_a     4.56437
_cell_length_b     4.56437
_cell_length_c     8.64754
_cell_angle_alpha  61.01995
_cell_angle_beta   61.01995
_cell_angle_gamma  80.82273
_cell_volume       137.19900
_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 0.50000 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  H1 H 0.07198 0.07198 0.20615 1.00000
  H2 H 0.42880 0.42880 0.77413 1.00000
  H3 H 0.92802 0.92802 0.79385 1.00000
  H4 H 0.57120 0.57120 0.22587 1.00000
  H5 H 0.93828 0.52388 0.70349 1.00000
  H6 H 0.06172 0.47612 0.29651 1.00000
  H7 H 0.52388 0.93828 0.70349 1.00000
  H8 H 0.47612 0.06172 0.29651 1.00000
  Au1 Au 0.17686 0.17686 0.78708 1.00000
  Au2 Au 0.82314 0.82314 0.21292 1.00000
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