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NdPuCd17

Alexandria ALEX

Alex-ID: agm005758098 · Space group: R3m (#160)

Basic Information

Formula
NdPuCd17
Alex-ID
agm005758098
Elements
3
Sites
19
Space group
R3m (#160)
Crystal system
trigonal
Volume
442.94
ų
Cell a
7.6923
Å
Cell b
7.6923
Å
Cell c
7.6923
Å
α angle
81.98
°
β angle
81.98
°
γ angle
81.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdPuCd17
Nd
1.00 · 5.3%
Pu
1.00 · 5.3%
Cd
17.00 · 89.5%

Energy & Stability

Energy above hull
0.0232
eV/atom
Formation energy
-0.0858
eV/atom
Corrected total energy
-36.4353
eV
Raw total energy
-36.4353
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
19.4737
Total magnetisation
5.8703
μB

Additional Information

Prototype ID

ABC17_0_spg160

Decomposition

PuCd11 NdCd11 PuCd2

Computed at

2023-07-11 17:00:28.864909

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: agm005758098).

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 agm005758098
data_agm005758098
_cell_length_a     7.69229
_cell_length_b     7.69229
_cell_length_c     7.69229
_cell_angle_alpha  81.97802
_cell_angle_beta   81.97802
_cell_angle_gamma  81.97802
_cell_volume       442.93929
_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
  Nd1 Nd 0.66855 0.66855 0.66855 1.00000
  Pu1 Pu 0.32798 0.32798 0.32798 1.00000
  Cd1 Cd 0.30169 0.00092 0.69645 1.00000
  Cd2 Cd 0.69645 0.30169 0.00092 1.00000
  Cd3 Cd 0.00092 0.69645 0.30169 1.00000
  Cd4 Cd 0.30169 0.69645 0.00092 1.00000
  Cd5 Cd 0.00092 0.30169 0.69645 1.00000
  Cd6 Cd 0.69645 0.00092 0.30169 1.00000
  Cd7 Cd 0.34843 0.86543 0.34843 1.00000
  Cd8 Cd 0.34843 0.34843 0.86543 1.00000
  Cd9 Cd 0.86543 0.34843 0.34843 1.00000
  Cd10 Cd 0.62777 0.19406 0.62777 1.00000
  Cd11 Cd 0.62777 0.62777 0.19406 1.00000
  Cd12 Cd 0.19406 0.62777 0.62777 1.00000
  Cd13 Cd 0.98517 0.51687 0.98517 1.00000
  Cd14 Cd 0.98517 0.98517 0.51687 1.00000
  Cd15 Cd 0.51687 0.98517 0.98517 1.00000
  Cd16 Cd 0.90407 0.90407 0.90407 1.00000
  Cd17 Cd 0.10217 0.10217 0.10217 1.00000
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