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Np3B2Pt7

Alexandria ALEX

Alex-ID: agm024313705 · Space group: R-3m (#166)

Basic Information

Formula
Np3B2Pt7
Alex-ID
agm024313705
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
201.62
ų
Cell a
8.2350
Å
Cell b
8.2350
Å
Cell c
8.2350
Å
α angle
39.30
°
β angle
39.30
°
γ angle
39.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3B2Pt7
Np
3.00 · 25.0%
B
2.00 · 16.7%
Pt
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0497
eV/atom
Formation energy
-0.5092
eV/atom
Corrected total energy
-100.9039
eV
Raw total energy
-100.9039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
25.1319
Total magnetisation
12.8469
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

NpPt2 NpB4 NpBPt3

Computed at

2025-05-15 10:40:17

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: agm024313705).

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 agm024313705
data_agm024313705
_cell_length_a     8.23503
_cell_length_b     8.23503
_cell_length_c     8.23503
_cell_angle_alpha  39.30249
_cell_angle_beta   39.30249
_cell_angle_gamma  39.30249
_cell_volume       201.61919
_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 0.35910 0.35910 0.35910 1.00000
  Np2 Np 0.64090 0.64090 0.64090 1.00000
  Np3 Np 0.50000 0.50000 0.50000 1.00000
  B1 B 0.16755 0.16755 0.16755 1.00000
  B2 B 0.83245 0.83245 0.83245 1.00000
  Pt1 Pt 0.93206 0.93206 0.43460 1.00000
  Pt2 Pt 0.43460 0.93206 0.93206 1.00000
  Pt3 Pt 0.93206 0.43460 0.93206 1.00000
  Pt4 Pt 0.06794 0.56540 0.06794 1.00000
  Pt5 Pt 0.56540 0.06794 0.06794 1.00000
  Pt6 Pt 0.06794 0.06794 0.56540 1.00000
  Pt7 Pt 0.00000 0.00000 0.00000 1.00000
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