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Nd4NiGe6Rh

Alexandria ALEX

Alex-ID: agm022021065 · Space group: P-6m2 (#187)

Basic Information

Formula
Nd4NiGe6Rh
Alex-ID
agm022021065
Elements
4
Sites
12
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
260.76
ų
Cell a
8.4640
Å
Cell b
8.4640
Å
Cell c
4.2029
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4NiGe6Rh
Nd
4.00 · 33.3%
Ni
1.00 · 8.3%
Ge
6.00 · 50.0%
Rh
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0085
eV/atom
Formation energy
-0.8013
eV/atom
Corrected total energy
-69.5446
eV
Raw total energy
-69.5446
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0107
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D6_24_spg187

Decomposition

NdGe2Rh NdNiGe2 NdGe

Computed at

2024-11-02 04:00:48.853525

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: agm022021065).

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 agm022021065
data_agm022021065
_cell_length_a     8.46403
_cell_length_b     8.46403
_cell_length_c     4.20292
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       260.75719
_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
  Nd1 Nd 0.66667 0.33333 0.00000 1.00000
  Nd2 Nd 0.66185 0.83092 0.00000 1.00000
  Nd3 Nd 0.16908 0.83092 0.00000 1.00000
  Nd4 Nd 0.16908 0.33815 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ge1 Ge 0.31911 0.15955 0.50000 1.00000
  Ge2 Ge 0.84045 0.15955 0.50000 1.00000
  Ge3 Ge 0.84045 0.68089 0.50000 1.00000
  Ge4 Ge 0.00223 0.50111 0.50000 1.00000
  Ge5 Ge 0.49889 0.99777 0.50000 1.00000
  Ge6 Ge 0.49889 0.50111 0.50000 1.00000
  Rh1 Rh 0.33333 0.66667 0.50000 1.00000
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