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NpAlPt6

Alexandria ALEX

Alex-ID: agm005756937 · Space group: P4/mmm (#123)

Basic Information

Formula
NpAlPt6
Alex-ID
agm005756937
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
132.35
ų
Cell a
4.0554
Å
Cell b
5.7127
Å
Cell c
5.7127
Å
α angle
89.89
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpAlPt6
Np
1.00 · 12.5%
Al
1.00 · 12.5%
Pt
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0564
eV/atom
Formation energy
-0.5784
eV/atom
Corrected total energy
-57.8415
eV
Raw total energy
-57.8415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
14.1701
Total magnetisation
2.6253
μB

Additional Information

Prototype ID

ABC6_39_spg65

Decomposition

AlPt3 NpPt3

Computed at

2023-07-24 16:03:19.045756

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: agm005756937).

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 agm005756937
data_agm005756937
_cell_length_a     4.05539
_cell_length_b     5.71266
_cell_length_c     5.71266
_cell_angle_alpha  89.89078
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       132.34541
_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 0.50000 0.00000 0.00000 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.00000 0.74376 0.25624 1.00000
  Pt2 Pt 0.00000 0.25624 0.74376 1.00000
  Pt3 Pt 0.00000 0.74525 0.74525 1.00000
  Pt4 Pt 0.00000 0.25475 0.25475 1.00000
  Pt5 Pt 0.50000 0.50000 0.00000 1.00000
  Pt6 Pt 0.50000 0.00000 0.50000 1.00000
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