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Li3NpPt5

Alexandria ALEX

Alex-ID: agm072817641 · Space group: P1 (#1)

Basic Information

Formula
Li3NpPt5
Alex-ID
agm072817641
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
149.78
ų
Cell a
4.9809
Å
Cell b
4.9903
Å
Cell c
6.9342
Å
α angle
94.63
°
β angle
101.25
°
γ angle
115.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3NpPt5
Li
3.00 · 33.3%
Np
1.00 · 11.1%
Pt
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1286
eV/atom
Formation energy
-0.4920
eV/atom
Corrected total energy
-53.5500
eV
Raw total energy
-53.5500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
13.7973
Total magnetisation
3.2818
μB

Additional Information

Prototype ID

AB3C5_1240_spg1

Decomposition

NpPt2 LiPt

Computed at

2024-09-24 13:51:33.877628

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: agm072817641).

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 agm072817641
data_agm072817641
_cell_length_a     4.98093
_cell_length_b     4.99034
_cell_length_c     6.93421
_cell_angle_alpha  94.62620
_cell_angle_beta   101.25175
_cell_angle_gamma  115.59991
_cell_volume       149.77783
_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
  Li1 Li 0.30805 0.55008 0.93602 1.00000
  Li2 Li 0.55449 0.45910 0.26525 1.00000
  Li3 Li 0.88634 0.16409 0.20517 1.00000
  Np1 Np 0.69479 0.96315 0.65827 1.00000
  Pt1 Pt 0.21908 0.82814 0.27218 1.00000
  Pt2 Pt 0.29956 0.04335 0.93770 1.00000
  Pt3 Pt 0.99603 0.60154 0.57651 1.00000
  Pt4 Pt 0.79952 0.52841 0.92750 1.00000
  Pt5 Pt 0.32356 0.27051 0.57873 1.00000
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