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Np6Ni3As8Pt3

Alexandria ALEX

Alex-ID: agm016755243 · Space group: C2 (#5)

Basic Information

Formula
Np6Ni3As8Pt3
Alex-ID
agm016755243
Elements
4
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
387.60
ų
Cell a
7.9688
Å
Cell b
7.9688
Å
Cell c
9.0976
Å
α angle
54.99
°
β angle
54.99
°
γ angle
70.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np6Ni3As8Pt3
Np
6.00 · 30.0%
Ni
3.00 · 15.0%
As
8.00 · 40.0%
Pt
3.00 · 15.0%

Energy & Stability

Energy above hull
0.0513
eV/atom
Formation energy
-0.5425
eV/atom
Corrected total energy
-161.3063
eV
Raw total energy
-161.3063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
54.5340
Total magnetisation
18.0702
μB

Additional Information

Prototype ID

A3B3C6D8_0_spg5

Decomposition

Np3Ni6As5 NpAsPt NpNiAs2 NpAs

Computed at

2024-10-16 05:11:35.272955

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: agm016755243).

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 agm016755243
data_agm016755243
_cell_length_a     7.96879
_cell_length_b     7.96879
_cell_length_c     9.09759
_cell_angle_alpha  54.99475
_cell_angle_beta   54.99475
_cell_angle_gamma  70.58013
_cell_volume       387.59554
_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 0.38146 0.87699 0.12426 1.00000
  Np2 Np 0.12301 0.61854 0.87574 1.00000
  Np3 Np 0.61458 0.38542 0.00000 1.00000
  Np4 Np 0.88686 0.11314 0.50000 1.00000
  Np5 Np 0.25183 0.26087 0.62519 1.00000
  Np6 Np 0.73913 0.74817 0.37481 1.00000
  Ni1 Ni 0.37578 0.62422 0.50000 1.00000
  Ni2 Ni 0.25201 0.24721 0.12682 1.00000
  Ni3 Ni 0.75279 0.74799 0.87318 1.00000
  As1 As 0.48506 0.33545 0.75826 1.00000
  As2 As 0.82275 0.99006 0.91995 1.00000
  As3 As 0.00994 0.17725 0.08005 1.00000
  As4 As 0.66455 0.51494 0.24174 1.00000
  As5 As 0.32774 0.99277 0.41572 1.00000
  As6 As 0.50883 0.82470 0.75676 1.00000
  As7 As 0.00723 0.67226 0.58428 1.00000
  As8 As 0.17530 0.49117 0.24324 1.00000
  Pt1 Pt 0.87394 0.37573 0.62483 1.00000
  Pt2 Pt 0.62427 0.12606 0.37517 1.00000
  Pt3 Pt 0.12331 0.87669 0.00000 1.00000
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