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NpCd2Pd9

Alexandria ALEX

Alex-ID: agm047176335 · Space group: Cmmm (#65)

Basic Information

Formula
NpCd2Pd9
Alex-ID
agm047176335
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
201.21
ų
Cell a
9.0540
Å
Cell b
9.0540
Å
Cell c
4.0952
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpCd2Pd9
Np
1.00 · 8.3%
Cd
2.00 · 16.7%
Pd
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-0.3481
eV/atom
Corrected total energy
-65.7005
eV
Raw total energy
-65.7004
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
16.1478
Total magnetisation
2.3888
μB

Additional Information

Prototype ID

AB2C9_315_spg2

Decomposition

CdPd2 Cd2Pd7 NpCdPd6

Computed at

2025-03-23 06:38:02

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: agm047176335).

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 agm047176335
data_agm047176335
_cell_length_a     9.05405
_cell_length_b     9.05405
_cell_length_c     4.09520
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.17550
_cell_volume       201.21170
_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 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.66880 0.33120 0.50000 1.00000
  Cd2 Cd 0.33120 0.66880 0.50000 1.00000
  Pd1 Pd 0.33175 0.16666 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.50000 1.00000
  Pd3 Pd 0.00000 0.50000 0.00000 1.00000
  Pd4 Pd 0.16422 0.83578 0.50000 1.00000
  Pd5 Pd 0.50000 0.00000 0.00000 1.00000
  Pd6 Pd 0.83334 0.66825 0.00000 1.00000
  Pd7 Pd 0.83578 0.16422 0.50000 1.00000
  Pd8 Pd 0.16666 0.33175 0.00000 1.00000
  Pd9 Pd 0.66825 0.83334 0.00000 1.00000
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