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Nd2(Ge2Rh3)3

Alexandria ALEX

Alex-ID: agm005653696 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
Nd2(Ge2Rh3)3
Alex-ID
agm005653696
Elements
3
Sites
17
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
314.31
ų
Cell a
5.7118
Å
Cell b
5.7118
Å
Cell c
11.1245
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2(Ge2Rh3)3
Nd
2.00 · 11.8%
Ge
6.00 · 35.3%
Rh
9.00 · 52.9%

Energy & Stability

Energy above hull
0.1503
eV/atom
Formation energy
-0.6342
eV/atom
Corrected total energy
-114.1938
eV
Raw total energy
-114.1938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7853
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B6C9_22_spg191

Decomposition

Nd6Ge19Rh30 Nd(Ge2Rh3)2 Nd4Ge9Rh13

Computed at

2023-06-18 19:51:36.620861

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: agm005653696).

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 agm005653696
data_agm005653696
_cell_length_a     5.71178
_cell_length_b     5.71178
_cell_length_c     11.12451
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00001
_cell_volume       314.30725
_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 1.00000 1.00000 0.69758 1.00000
  Nd2 Nd 0.00000 0.00000 0.30242 1.00000
  Ge1 Ge 0.33333 0.66667 0.00000 1.00000
  Ge2 Ge 0.66667 0.33333 0.00000 1.00000
  Ge3 Ge 0.33333 0.66667 0.66538 1.00000
  Ge4 Ge 0.66667 0.33333 0.66538 1.00000
  Ge5 Ge 0.66667 0.33333 0.33462 1.00000
  Ge6 Ge 0.33333 0.66667 0.33462 1.00000
  Rh1 Rh 0.50000 0.00000 0.83234 1.00000
  Rh2 Rh 0.00000 0.50000 0.83234 1.00000
  Rh3 Rh 0.50000 0.50000 0.83234 1.00000
  Rh4 Rh 0.50000 1.00000 0.16766 1.00000
  Rh5 Rh 1.00000 0.50000 0.16766 1.00000
  Rh6 Rh 0.50000 0.50000 0.16766 1.00000
  Rh7 Rh 0.50000 0.00000 0.50000 1.00000
  Rh8 Rh 0.00000 0.50000 0.50000 1.00000
  Rh9 Rh 0.50000 0.50000 0.50000 1.00000
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