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Np4(Al8Pt3)3

Alexandria ALEX

Alex-ID: agm008601765 · Space group: P-1 (#2)

Basic Information

Formula
Np4(Al8Pt3)3
Alex-ID
agm008601765
Elements
3
Sites
37
Space group
P-1 (#2)
Crystal system
triclinic
Volume
639.39
ų
Cell a
7.5442
Å
Cell b
7.5463
Å
Cell c
13.1999
Å
α angle
79.03
°
β angle
84.56
°
γ angle
60.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np4(Al8Pt3)3
Np
4.00 · 10.8%
Al
24.00 · 64.9%
Pt
9.00 · 24.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7166
eV/atom
Corrected total energy
-222.9631
eV
Raw total energy
-222.9631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
34.9891
Total magnetisation
15.8506
μB

Additional Information

Prototype ID

A4B9C24_1_spg2

Decomposition

Np4(Al8Pt3)3

Computed at

2024-09-13 11:18:25.736081

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: agm008601765).

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 agm008601765
data_agm008601765
_cell_length_a     7.54424
_cell_length_b     7.54628
_cell_length_c     13.19988
_cell_angle_alpha  79.03444
_cell_angle_beta   84.56227
_cell_angle_gamma  60.07394
_cell_volume       639.39480
_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 0.83271 0.56271 0.80614 1.00000
  Np2 Np 0.16729 0.43729 0.19386 1.00000
  Np3 Np 0.50160 0.23202 0.80618 1.00000
  Np4 Np 0.49840 0.76798 0.19382 1.00000
  Al1 Al 0.16630 0.51499 0.94617 1.00000
  Al2 Al 0.83370 0.48501 0.05383 1.00000
  Al3 Al 0.16640 0.97966 0.56004 1.00000
  Al4 Al 0.83360 0.02034 0.43996 1.00000
  Al5 Al 0.83313 0.64766 0.55849 1.00000
  Al6 Al 0.16687 0.35234 0.44151 1.00000
  Al7 Al 0.83429 0.38220 0.32893 1.00000
  Al8 Al 0.16571 0.61780 0.67107 1.00000
  Al9 Al 0.49237 0.94344 0.67151 1.00000
  Al10 Al 0.50763 0.05656 0.32849 1.00000
  Al11 Al 0.84120 0.26841 0.67021 1.00000
  Al12 Al 0.15880 0.73159 0.32979 1.00000
  Al13 Al 0.50312 0.85157 0.94598 1.00000
  Al14 Al 0.49688 0.14843 0.05402 1.00000
  Al15 Al 0.83045 0.18537 0.95213 1.00000
  Al16 Al 0.16955 0.81463 0.04787 1.00000
  Al17 Al 0.50007 0.68628 0.44148 1.00000
  Al18 Al 0.49993 0.31372 0.55852 1.00000
  Al19 Al 0.83544 0.89967 0.18205 1.00000
  Al20 Al 0.16456 0.10033 0.81795 1.00000
  Al21 Al 0.36969 0.69093 0.81703 1.00000
  Al22 Al 0.63031 0.30907 0.18297 1.00000
  Al23 Al 0.95922 0.89564 0.81815 1.00000
  Al24 Al 0.04078 0.10436 0.18185 1.00000
  Pt1 Pt 0.50657 0.61412 0.63766 1.00000
  Pt2 Pt 0.49343 0.38588 0.36234 1.00000
  Pt3 Pt 0.83053 0.83049 0.00028 1.00000
  Pt4 Pt 0.16947 0.16951 0.99972 1.00000
  Pt5 Pt 0.83328 0.70553 0.36232 1.00000
  Pt6 Pt 0.16672 0.29447 0.63768 1.00000
  Pt7 Pt 0.82643 0.95408 0.63735 1.00000
  Pt8 Pt 0.17357 0.04592 0.36265 1.00000
  Pt9 Pt 0.50000 0.50000 0.00000 1.00000
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