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Np2Ge7Rh12

Alexandria ALEX

Alex-ID: agm027543781 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Np2Ge7Rh12
Alex-ID
agm027543781
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
336.51
ų
Cell a
9.9932
Å
Cell b
9.9932
Å
Cell c
3.8910
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Ge7Rh12
Np
2.00 · 9.5%
Ge
7.00 · 33.3%
Rh
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0267
eV/atom
Formation energy
-0.5437
eV/atom
Corrected total energy
-157.8370
eV
Raw total energy
-157.8370
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.0194
Total magnetisation
7.2923
μB

Additional Information

Prototype ID

A2B7C12_13_spg174

Decomposition

GeRh2 NpRh3 Np(Ge2Rh3)2

Computed at

2024-09-13 17:30:53.448249

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: agm027543781).

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 agm027543781
data_agm027543781
_cell_length_a     9.99319
_cell_length_b     9.99319
_cell_length_c     3.89100
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       336.51180
_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 0.00000 0.50000 1.00000
  Np2 Np 0.66667 0.33333 0.00000 1.00000
  Ge1 Ge 0.33333 0.66667 0.00000 1.00000
  Ge2 Ge 0.21900 0.95106 0.00000 1.00000
  Ge3 Ge 0.04894 0.26793 0.00000 1.00000
  Ge4 Ge 0.73207 0.78100 0.00000 1.00000
  Ge5 Ge 0.44269 0.37333 0.50000 1.00000
  Ge6 Ge 0.62667 0.06936 0.50000 1.00000
  Ge7 Ge 0.93064 0.55731 0.50000 1.00000
  Rh1 Rh 0.39477 0.10793 0.50000 1.00000
  Rh2 Rh 0.89207 0.28684 0.50000 1.00000
  Rh3 Rh 0.71316 0.60523 0.50000 1.00000
  Rh4 Rh 0.20220 0.77761 0.50000 1.00000
  Rh5 Rh 0.22239 0.42459 0.50000 1.00000
  Rh6 Rh 0.57541 0.79780 0.50000 1.00000
  Rh7 Rh 0.45960 0.94226 0.00000 1.00000
  Rh8 Rh 0.05774 0.51734 0.00000 1.00000
  Rh9 Rh 0.48266 0.54040 0.00000 1.00000
  Rh10 Rh 0.26665 0.21892 0.00000 1.00000
  Rh11 Rh 0.78108 0.04774 0.00000 1.00000
  Rh12 Rh 0.95226 0.73335 0.00000 1.00000
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