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Np5(GaPd)2

Alexandria ALEX

Alex-ID: agm010053993 · Space group: P1 (#1)

Basic Information

Formula
Np5(GaPd)2
Alex-ID
agm010053993
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
333.70
ų
Cell a
5.3686
Å
Cell b
8.4160
Å
Cell c
8.0107
Å
α angle
109.94
°
β angle
98.17
°
γ angle
94.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np5(GaPd)2
Np
10.00 · 55.6%
Ga
4.00 · 22.2%
Pd
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1740
eV/atom
Formation energy
-0.1171
eV/atom
Corrected total energy
-164.4040
eV
Raw total energy
-164.4040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
33.0140
Total magnetisation
6.6445
μB

Additional Information

Prototype ID

A2B2C5_1934_spg1

Decomposition

GaPd Np

Computed at

2024-03-26 05:05:13.531479

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: agm010053993).

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 agm010053993
data_agm010053993
_cell_length_a     5.36856
_cell_length_b     8.41599
_cell_length_c     8.01072
_cell_angle_alpha  109.93591
_cell_angle_beta   98.16708
_cell_angle_gamma  94.44277
_cell_volume       333.70105
_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 0.78592 0.90279 0.38819 1.00000
  Np2 Np 0.83336 0.20666 0.41420 1.00000
  Np3 Np 0.34683 0.15538 0.38645 1.00000
  Np4 Np 0.92372 0.74748 0.59177 1.00000
  Np5 Np 0.35244 0.56933 0.37250 1.00000
  Np6 Np 0.94294 0.87087 0.95833 1.00000
  Np7 Np 0.79475 0.47051 0.33418 1.00000
  Np8 Np 0.16703 0.85080 0.24784 1.00000
  Np9 Np 0.52265 0.76770 0.08824 1.00000
  Np10 Np 0.38556 0.81361 0.65890 1.00000
  Ga1 Ga 0.52788 0.11544 0.03955 1.00000
  Ga2 Ga 0.62639 0.48928 0.70738 1.00000
  Ga3 Ga 0.15678 0.14134 0.73367 1.00000
  Ga4 Ga 0.97274 0.50938 0.99656 1.00000
  Pd1 Pd 0.05852 0.24272 0.07585 1.00000
  Pd2 Pd 0.46607 0.39728 0.97211 1.00000
  Pd3 Pd 0.14312 0.48143 0.70529 1.00000
  Pd4 Pd 0.68124 0.13314 0.74858 1.00000
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