Navigation

HEAS Data Platform · Materials Science Database

NpCdPt6

Alexandria ALEX

Alex-ID: agm005754239 · Space group: P-6m2 (#187)

Basic Information

Formula
NpCdPt6
Alex-ID
agm005754239
Elements
3
Sites
8
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
138.02
ų
Cell a
4.7363
Å
Cell b
5.8006
Å
Cell c
5.8006
Å
α angle
119.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpCdPt6
Np
1.00 · 12.5%
Cd
1.00 · 12.5%
Pt
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0658
eV/atom
Formation energy
-0.3469
eV/atom
Corrected total energy
-53.1675
eV
Raw total energy
-53.1675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
15.4107
Total magnetisation
2.3225
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

NpCdPt6

Computed at

2023-07-24 17:14:21.468172

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: agm005754239).

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 agm005754239
data_agm005754239
_cell_length_a     4.73632
_cell_length_b     5.80064
_cell_length_c     5.80064
_cell_angle_alpha  119.99382
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       138.02257
_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 0.41655 0.58345 1.00000
  Cd1 Cd 0.00000 0.08337 0.91663 1.00000
  Pt1 Pt 0.00000 0.07802 0.41403 1.00000
  Pt2 Pt 0.00000 0.58597 0.92198 1.00000
  Pt3 Pt 0.00000 0.58583 0.41417 1.00000
  Pt4 Pt 0.50000 0.42278 0.08649 1.00000
  Pt5 Pt 0.50000 0.91351 0.57722 1.00000
  Pt6 Pt 0.50000 0.91365 0.08635 1.00000
Get direct link