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Nd4GeRh

Alexandria ALEX

Alex-ID: agm003754752 · Space group: C2/c (#15)

Basic Information

Formula
Nd4GeRh
Alex-ID
agm003754752
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
340.32
ų
Cell a
6.2550
Å
Cell b
7.9948
Å
Cell c
8.3029
Å
α angle
113.58
°
β angle
105.81
°
γ angle
102.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4GeRh
Nd
8.00 · 66.7%
Ge
2.00 · 16.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0733
eV/atom
Formation energy
-0.5212
eV/atom
Corrected total energy
-68.3714
eV
Raw total energy
-68.3714
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0401
eV
DOS at Fermi level
10.8569
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4_167_spg15

Decomposition

Nd5Rh2 Nd3Rh Nd4Ge3

Computed at

2022-04-18 13:22:17.314991

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: agm003754752).

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 agm003754752
data_agm003754752
_cell_length_a     6.25501
_cell_length_b     7.99478
_cell_length_c     8.30288
_cell_angle_alpha  113.57573
_cell_angle_beta   105.81472
_cell_angle_gamma  102.49342
_cell_volume       340.31770
_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 0.02940 0.22549 0.87224 1.00000
  Nd2 Nd 0.77839 0.69123 0.62682 1.00000
  Nd3 Nd 0.34285 0.64675 0.87224 1.00000
  Nd4 Nd 0.34842 0.93558 0.62682 1.00000
  Nd5 Nd 0.65158 0.06442 0.37318 1.00000
  Nd6 Nd 0.65715 0.35325 0.12776 1.00000
  Nd7 Nd 0.22161 0.30877 0.37318 1.00000
  Nd8 Nd 0.97060 0.77451 0.12776 1.00000
  Ge1 Ge 0.37694 0.62694 0.25389 1.00000
  Ge2 Ge 0.62306 0.37306 0.74611 1.00000
  Rh1 Rh 0.24895 0.99895 0.99790 1.00000
  Rh2 Rh 0.75105 0.00105 0.00210 1.00000
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