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NpCd(CuH3)2

Alexandria ALEX

Alex-ID: agm007999906 · Space group: C2/c (#15)

Basic Information

Formula
NpCd(CuH3)2
Alex-ID
agm007999906
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
200.76
ų
Cell a
6.9795
Å
Cell b
6.9795
Å
Cell c
4.2773
Å
α angle
87.24
°
β angle
87.24
°
γ angle
104.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpCd(CuH3)2
Np
2.00 · 10.0%
Cd
2.00 · 10.0%
Cu
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2067
eV/atom
Formation energy
0.0445
eV/atom
Corrected total energy
-82.3546
eV
Raw total energy
-82.3546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
17.2384
Total magnetisation
7.5345
μB

Additional Information

Prototype ID

ABC2D6_573_spg15

Decomposition

CdH4 NpH3 Cu Cd

Computed at

2024-10-21 22:31:53.054951

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: agm007999906).

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 agm007999906
data_agm007999906
_cell_length_a     6.97950
_cell_length_b     6.97950
_cell_length_c     4.27729
_cell_angle_alpha  87.24156
_cell_angle_beta   87.24156
_cell_angle_gamma  104.86379
_cell_volume       200.76096
_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 0.66115 0.33885 0.25000 1.00000
  Np2 Np 0.33885 0.66115 0.75000 1.00000
  Cd1 Cd 0.10260 0.89740 0.25000 1.00000
  Cd2 Cd 0.89740 0.10260 0.75000 1.00000
  Cu1 Cu 0.32837 0.17600 0.78494 1.00000
  Cu2 Cu 0.82400 0.67163 0.71506 1.00000
  Cu3 Cu 0.67163 0.82400 0.21506 1.00000
  Cu4 Cu 0.17600 0.32837 0.28494 1.00000
  H1 H 0.95552 0.28498 0.17901 1.00000
  H2 H 0.71502 0.04448 0.32099 1.00000
  H3 H 0.04448 0.71502 0.82099 1.00000
  H4 H 0.28498 0.95552 0.67901 1.00000
  H5 H 0.37047 0.36788 0.01559 1.00000
  H6 H 0.63212 0.62953 0.48441 1.00000
  H7 H 0.62953 0.63212 0.98441 1.00000
  H8 H 0.36788 0.37047 0.51559 1.00000
  H9 H 0.19002 0.57250 0.27495 1.00000
  H10 H 0.42750 0.80998 0.22505 1.00000
  H11 H 0.80998 0.42750 0.72505 1.00000
  H12 H 0.57250 0.19002 0.77495 1.00000
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