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Np(GePt3)4

Alexandria ALEX

Alex-ID: agm003589062 · Space group: Im-3 (#204)

Basic Information

Formula
Np(GePt3)4
Alex-ID
agm003589062
Elements
3
Sites
17
Space group
Im-3 (#204)
Crystal system
cubic
Volume
315.66
ų
Cell a
7.4293
Å
Cell b
7.4293
Å
Cell c
7.4293
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(GePt3)4
Np
1.00 · 5.9%
Ge
4.00 · 23.5%
Pt
12.00 · 70.6%

Energy & Stability

Energy above hull
0.3386
eV/atom
Formation energy
-0.0792
eV/atom
Corrected total energy
-105.8137
eV
Raw total energy
-105.8137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5954
Total magnetisation
3.8595
μB

Additional Information

Prototype ID

AB4C12_14_spg204

Decomposition

NpGePt5 GePt3 GePt2

Computed at

2022-04-04 01:08:19.770393

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: agm003589062).

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 agm003589062
data_agm003589062
_cell_length_a     7.42932
_cell_length_b     7.42932
_cell_length_c     7.42932
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       315.66362
_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 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.00000 0.50000 0.00000 1.00000
  Ge2 Ge 0.50000 0.00000 0.00000 1.00000
  Ge3 Ge 0.50000 0.50000 0.50000 1.00000
  Ge4 Ge 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.84378 0.34407 0.18785 1.00000
  Pt2 Pt 0.34407 0.50030 0.15622 1.00000
  Pt3 Pt 0.81215 0.15622 0.65593 1.00000
  Pt4 Pt 0.34407 0.18785 0.84378 1.00000
  Pt5 Pt 0.18785 0.84378 0.34407 1.00000
  Pt6 Pt 0.65593 0.49970 0.84378 1.00000
  Pt7 Pt 0.50030 0.15622 0.34407 1.00000
  Pt8 Pt 0.49970 0.84378 0.65593 1.00000
  Pt9 Pt 0.65593 0.81215 0.15622 1.00000
  Pt10 Pt 0.84378 0.65593 0.49970 1.00000
  Pt11 Pt 0.15622 0.34407 0.50030 1.00000
  Pt12 Pt 0.15622 0.65593 0.81215 1.00000
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