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Np2GeB2Rh5

Alexandria ALEX

Alex-ID: agm005129889 · Space group: P4/mbm (#127)

Basic Information

Formula
Np2GeB2Rh5
Alex-ID
agm005129889
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
292.63
ų
Cell a
3.2390
Å
Cell b
9.5049
Å
Cell c
9.5049
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2GeB2Rh5
Np
4.00 · 20.0%
Ge
2.00 · 10.0%
B
4.00 · 20.0%
Rh
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0802
eV/atom
Formation energy
-0.4358
eV/atom
Corrected total energy
-169.9379
eV
Raw total energy
-169.9379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
42.5474
Total magnetisation
14.1610
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Np2GeRh3 NpB2Rh3 Np(Ge2Rh3)2 NpB4

Computed at

2022-07-14 13:48:11.647751

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: agm005129889).

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 agm005129889
data_agm005129889
_cell_length_a     3.23901
_cell_length_b     9.50495
_cell_length_c     9.50495
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       292.62542
_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 0.67699 0.17699 1.00000
  Np2 Np 0.00000 0.32301 0.82301 1.00000
  Np3 Np 0.00000 0.17699 0.32301 1.00000
  Np4 Np 0.00000 0.82301 0.67699 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.00000 0.50000 0.50000 1.00000
  B1 B 0.00000 0.12135 0.62135 1.00000
  B2 B 0.00000 0.87865 0.37865 1.00000
  B3 B 0.00000 0.62135 0.87865 1.00000
  B4 B 0.00000 0.37865 0.12135 1.00000
  Rh1 Rh 0.50000 0.21807 0.06874 1.00000
  Rh2 Rh 0.50000 0.78193 0.93126 1.00000
  Rh3 Rh 0.50000 0.06874 0.78193 1.00000
  Rh4 Rh 0.50000 0.71807 0.43126 1.00000
  Rh5 Rh 0.50000 0.93126 0.21807 1.00000
  Rh6 Rh 0.50000 0.28193 0.56874 1.00000
  Rh7 Rh 0.50000 0.56874 0.71807 1.00000
  Rh8 Rh 0.50000 0.43126 0.28193 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
  Rh10 Rh 0.50000 0.00000 0.50000 1.00000
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