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Np2GePt6

Alexandria ALEX

Alex-ID: agm005751333 · Space group: C2/m (#12)

Basic Information

Formula
Np2GePt6
Alex-ID
agm005751333
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
166.76
ų
Cell a
5.6267
Å
Cell b
5.5855
Å
Cell c
6.3131
Å
α angle
78.48
°
β angle
90.00
°
γ angle
120.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2GePt6
Np
2.00 · 22.2%
Ge
1.00 · 11.1%
Pt
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0208
eV/atom
Formation energy
-0.5465
eV/atom
Corrected total energy
-71.9454
eV
Raw total energy
-71.9454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
20.6203
Total magnetisation
7.4254
μB

Additional Information

Prototype ID

AB2C6_724_spg12

Decomposition

NpGePt2 NpPt3 GePt

Computed at

2023-07-07 07:01:41.714218

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: agm005751333).

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 agm005751333
data_agm005751333
_cell_length_a     5.62672
_cell_length_b     5.58550
_cell_length_c     6.31312
_cell_angle_alpha  78.48423
_cell_angle_beta   90.00000
_cell_angle_gamma  120.24438
_cell_volume       166.76293
_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 0.64504 0.29008 0.13687 1.00000
  Np2 Np 0.35496 0.70992 0.86313 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.87581 0.26400 0.68440 1.00000
  Pt2 Pt 0.87439 0.74879 0.69859 1.00000
  Pt3 Pt 0.38819 0.26400 0.68440 1.00000
  Pt4 Pt 0.12419 0.73600 0.31560 1.00000
  Pt5 Pt 0.12561 0.25121 0.30141 1.00000
  Pt6 Pt 0.61181 0.73600 0.31560 1.00000
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