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NpGa2Si2Pt7

Alexandria ALEX

Alex-ID: agm004591123 · Space group: C2/m (#12)

Basic Information

Formula
NpGa2Si2Pt7
Alex-ID
agm004591123
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
219.36
ų
Cell a
3.9502
Å
Cell b
4.0435
Å
Cell c
14.1853
Å
α angle
81.83
°
β angle
78.10
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpGa2Si2Pt7
Np
1.00 · 8.3%
Ga
2.00 · 16.7%
Si
2.00 · 16.7%
Pt
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1726
eV/atom
Formation energy
-0.5229
eV/atom
Corrected total energy
-78.7359
eV
Raw total energy
-78.7359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
10.9020
Total magnetisation
3.3609
μB

Additional Information

Prototype ID

AB2C2D7_258_spg12

Decomposition

NpSiPt3 GaPt SiPt2

Computed at

2022-06-26 06:57:22.585037

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: agm004591123).

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 agm004591123
data_agm004591123
_cell_length_a     3.95021
_cell_length_b     4.04351
_cell_length_c     14.18533
_cell_angle_alpha  81.82859
_cell_angle_beta   78.10304
_cell_angle_gamma  90.02249
_cell_volume       219.35697
_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
  Ga1 Ga 0.54037 0.79009 0.41999 1.00000
  Ga2 Ga 0.45963 0.20991 0.58001 1.00000
  Si1 Si 0.69650 0.63192 0.73646 1.00000
  Si2 Si 0.30350 0.36808 0.26354 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.14331 0.28350 0.43250 1.00000
  Pt3 Pt 0.85669 0.71650 0.56750 1.00000
  Pt4 Pt 0.87869 0.41791 0.16391 1.00000
  Pt5 Pt 0.37931 0.91704 0.16541 1.00000
  Pt6 Pt 0.62069 0.08296 0.83459 1.00000
  Pt7 Pt 0.12131 0.58209 0.83609 1.00000
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