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Np4PPd

Alexandria ALEX

Alex-ID: agm015486293 · Space group: P-1 (#2)

Basic Information

Formula
Np4PPd
Alex-ID
agm015486293
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
230.15
ų
Cell a
5.0141
Å
Cell b
6.7740
Å
Cell c
6.8361
Å
α angle
88.19
°
β angle
93.45
°
γ angle
96.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np4PPd
Np
8.00 · 66.7%
P
2.00 · 16.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2884
eV/atom
Formation energy
-0.2067
eV/atom
Corrected total energy
-127.2117
eV
Raw total energy
-127.2117
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
28.0595
Total magnetisation
5.2719
μB

Additional Information

Prototype ID

ABC4_30_spg2

Decomposition

Np2P Np NpPd3

Computed at

2024-08-05 04:25:34.468027

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: agm015486293).

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 agm015486293
data_agm015486293
_cell_length_a     5.01413
_cell_length_b     6.77401
_cell_length_c     6.83612
_cell_angle_alpha  88.19111
_cell_angle_beta   93.45218
_cell_angle_gamma  96.63953
_cell_volume       230.14719
_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 0.64356 0.24944 0.78594 1.00000
  Np2 Np 0.84179 0.55020 0.60783 1.00000
  Np3 Np 0.17939 0.58954 0.90553 1.00000
  Np4 Np 0.96648 0.91994 0.28090 1.00000
  Np5 Np 0.03352 0.08006 0.71910 1.00000
  Np6 Np 0.82061 0.41046 0.09447 1.00000
  Np7 Np 0.15821 0.44980 0.39217 1.00000
  Np8 Np 0.35644 0.75056 0.21406 1.00000
  P1 P 0.71091 0.78944 0.92760 1.00000
  P2 P 0.28909 0.21056 0.07240 1.00000
  Pd1 Pd 0.44384 0.83937 0.61605 1.00000
  Pd2 Pd 0.55616 0.16063 0.38395 1.00000
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