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Ba2Np(GePt)2

Alexandria ALEX

Alex-ID: agm024339040 · Space group: R-3m (#166)

Basic Information

Formula
Ba2Np(GePt)2
Alex-ID
agm024339040
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
212.84
ų
Cell a
4.5129
Å
Cell b
4.5129
Å
Cell c
12.3229
Å
α angle
79.93
°
β angle
100.07
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Np(GePt)2
Ba
2.00 · 28.6%
Np
1.00 · 14.3%
Ge
2.00 · 28.6%
Pt
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1524
eV/atom
Formation energy
-0.6109
eV/atom
Corrected total energy
-42.4734
eV
Raw total energy
-42.4734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.0667
Total magnetisation
3.3140
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

BaGePt Np

Computed at

2025-05-02 10:35:56

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: agm024339040).

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 agm024339040
data_agm024339040
_cell_length_a     4.51291
_cell_length_b     4.51291
_cell_length_c     12.32294
_cell_angle_alpha  79.93334
_cell_angle_beta   100.06666
_cell_angle_gamma  120.01935
_cell_volume       212.83584
_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
  Ba1 Ba 0.89938 0.10062 0.18344 1.00000
  Ba2 Ba 0.10062 0.89938 0.81656 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  Ge1 Ge 0.28921 0.71079 0.36083 1.00000
  Ge2 Ge 0.71079 0.28921 0.63917 1.00000
  Pt1 Pt 0.37371 0.62629 0.62724 1.00000
  Pt2 Pt 0.62629 0.37371 0.37276 1.00000
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