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NpAl7Pt2

Alexandria ALEX

Alex-ID: agm044793055 · Space group: I4/mmm (#139)

Basic Information

Formula
NpAl7Pt2
Alex-ID
agm044793055
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
180.99
ų
Cell a
10.5208
Å
Cell b
10.5208
Å
Cell c
10.5208
Å
α angle
156.77
°
β angle
156.77
°
γ angle
33.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpAl7Pt2
Np
1.00 · 10.0%
Al
7.00 · 70.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-0.5968
eV/atom
Corrected total energy
-57.3035
eV
Raw total energy
-57.3035
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
9.3301
Total magnetisation
3.9799
μB

Additional Information

Prototype ID

AB2C7_1867_spg139

Decomposition

NpAl3 Al21Pt8 Np4(Al8Pt3)3

Computed at

2024-12-16 08:35:04

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: agm044793055).

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 agm044793055
data_agm044793055
_cell_length_a     10.52082
_cell_length_b     10.52082
_cell_length_c     10.52082
_cell_angle_alpha  156.77059
_cell_angle_beta   156.77059
_cell_angle_gamma  33.08454
_cell_volume       180.99444
_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 0.50000 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.75000 0.25000 0.50000 1.00000
  Al3 Al 0.25000 0.75000 0.50000 1.00000
  Al4 Al 0.60487 0.10487 0.50000 1.00000
  Al5 Al 0.10487 0.60487 0.50000 1.00000
  Al6 Al 0.39513 0.89513 0.50000 1.00000
  Al7 Al 0.89513 0.39513 0.50000 1.00000
  Pt1 Pt 0.32685 0.32685 0.00000 1.00000
  Pt2 Pt 0.67315 0.67315 0.00000 1.00000
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