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Np2AsPt6

Alexandria ALEX

Alex-ID: agm005751876 · Space group: P-3m1 (#164)

Basic Information

Formula
Np2AsPt6
Alex-ID
agm005751876
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
165.79
ų
Cell a
5.6579
Å
Cell b
5.6566
Å
Cell c
5.9819
Å
α angle
89.96
°
β angle
90.00
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2AsPt6
Np
2.00 · 22.2%
As
1.00 · 11.1%
Pt
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0775
eV/atom
Formation energy
-0.5023
eV/atom
Corrected total energy
-71.5802
eV
Raw total energy
-71.5801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
19.9850
Total magnetisation
7.4590
μB

Additional Information

Prototype ID

AB2C6_687_spg164

Decomposition

NpAsPt NpPt3 As2Pt

Computed at

2023-07-06 11:17:32.608639

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: agm005751876).

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 agm005751876
data_agm005751876
_cell_length_a     5.65787
_cell_length_b     5.65664
_cell_length_c     5.98189
_cell_angle_alpha  89.96378
_cell_angle_beta   89.99991
_cell_angle_gamma  120.00718
_cell_volume       165.78656
_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 0.66667 0.33333 0.15204 1.00000
  Np2 Np 0.33333 0.66667 0.84796 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.82630 0.17383 0.68766 1.00000
  Pt2 Pt 0.82632 0.65265 0.68808 1.00000
  Pt3 Pt 0.34752 0.17383 0.68766 1.00000
  Pt4 Pt 0.17370 0.82617 0.31234 1.00000
  Pt5 Pt 0.17367 0.34735 0.31192 1.00000
  Pt6 Pt 0.65248 0.82617 0.31234 1.00000
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