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NpPa(GePt)2

Alexandria ALEX

Alex-ID: agm050807682 · Space group: P-3m1 (#164)

Basic Information

Formula
NpPa(GePt)2
Alex-ID
agm050807682
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
123.21
ų
Cell a
4.3249
Å
Cell b
4.3249
Å
Cell c
7.6065
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpPa(GePt)2
Np
1.00 · 16.7%
Pa
1.00 · 16.7%
Ge
2.00 · 33.3%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0346
eV/atom
Formation energy
-0.6951
eV/atom
Corrected total energy
-48.0209
eV
Raw total energy
-48.0209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
10.8606
Total magnetisation
4.0227
μB

Additional Information

Prototype ID

ABC2D2_146_spg164

Decomposition

NpGePt PaGePt

Computed at

2025-04-15 00:42:28

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: agm050807682).

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 agm050807682
data_agm050807682
_cell_length_a     4.32487
_cell_length_b     4.32487
_cell_length_c     7.60651
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       123.21466
_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
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Ge1 Ge 0.66667 0.33333 0.22807 1.00000
  Ge2 Ge 0.33333 0.66667 0.77193 1.00000
  Pt1 Pt 0.66667 0.33333 0.72347 1.00000
  Pt2 Pt 0.33333 0.66667 0.27653 1.00000
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