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Np3(GaPt2)2

Alexandria ALEX

Alex-ID: agm005674958 · Space group: C2/m (#12)

Basic Information

Formula
Np3(GaPt2)2
Alex-ID
agm005674958
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
171.09
ų
Cell a
5.6370
Å
Cell b
5.6397
Å
Cell c
7.9275
Å
α angle
100.52
°
β angle
115.56
°
γ angle
49.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3(GaPt2)2
Np
3.00 · 33.3%
Ga
2.00 · 22.2%
Pt
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0854
eV/atom
Formation energy
-0.5348
eV/atom
Corrected total energy
-74.0465
eV
Raw total energy
-74.0465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
17.0443
Total magnetisation
11.0356
μB

Additional Information

Prototype ID

A2B3C4_433_spg2

Decomposition

NpGaPt Np2GaPt3

Computed at

2023-06-30 19:42:51.807654

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: agm005674958).

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 agm005674958
data_agm005674958
_cell_length_a     5.63704
_cell_length_b     5.63970
_cell_length_c     7.92746
_cell_angle_alpha  100.52331
_cell_angle_beta   115.55804
_cell_angle_gamma  49.48653
_cell_volume       171.09287
_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 0.58393 0.89890 0.68487 1.00000
  Np2 Np 0.00000 0.00000 0.00000 1.00000
  Np3 Np 0.41607 0.10110 0.31513 1.00000
  Ga1 Ga 0.68267 0.40727 0.27577 1.00000
  Ga2 Ga 0.31733 0.59273 0.72423 1.00000
  Pt1 Pt 0.72861 0.66886 0.05972 1.00000
  Pt2 Pt 0.27139 0.33114 0.94028 1.00000
  Pt3 Pt 0.83541 0.21286 0.62245 1.00000
  Pt4 Pt 0.16459 0.78714 0.37755 1.00000
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