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Np2GeBPt6

Alexandria ALEX

Alex-ID: agm065515580 · Space group: Cm (#8)

Basic Information

Formula
Np2GeBPt6
Alex-ID
agm065515580
Elements
4
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
183.06
ų
Cell a
6.6666
Å
Cell b
6.6666
Å
Cell c
6.9663
Å
α angle
55.25
°
β angle
55.25
°
γ angle
49.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2GeBPt6
Np
2.00 · 20.0%
Ge
1.00 · 10.0%
B
1.00 · 10.0%
Pt
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1021
eV/atom
Formation energy
-0.4461
eV/atom
Corrected total energy
-78.1654
eV
Raw total energy
-78.1654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
22.4856
Total magnetisation
7.3502
μB

Additional Information

Prototype ID

ABC2D6_2166_spg1

Decomposition

NpBPt3 NpGePt2 NpPt3 GePt

Computed at

2024-08-25 13:38:59.215898

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: agm065515580).

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 agm065515580
data_agm065515580
_cell_length_a     6.66663
_cell_length_b     6.66663
_cell_length_c     6.96631
_cell_angle_alpha  55.25328
_cell_angle_beta   55.25328
_cell_angle_gamma  49.39666
_cell_volume       183.05757
_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 0.76778 0.76778 0.70365 1.00000
  Np2 Np 0.20936 0.20936 0.32508 1.00000
  Ge1 Ge 0.51882 0.51882 0.45631 1.00000
  B1 B 0.06831 0.06831 0.89033 1.00000
  Pt1 Pt 0.21890 0.71680 0.81248 1.00000
  Pt2 Pt 0.76895 0.76895 0.26870 1.00000
  Pt3 Pt 0.73258 0.24190 0.19612 1.00000
  Pt4 Pt 0.24190 0.73258 0.19612 1.00000
  Pt5 Pt 0.25575 0.25575 0.84470 1.00000
  Pt6 Pt 0.71680 0.21890 0.81248 1.00000
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