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Nd3Ga8Rh3

Alexandria ALEX

Alex-ID: agm005687766 · Space group: C2/m (#12)

Basic Information

Formula
Nd3Ga8Rh3
Alex-ID
agm005687766
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
265.49
ų
Cell a
4.4479
Å
Cell b
8.2521
Å
Cell c
8.4669
Å
α angle
64.14
°
β angle
74.77
°
γ angle
74.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Ga8Rh3
Nd
3.00 · 21.4%
Ga
8.00 · 57.1%
Rh
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0476
eV/atom
Formation energy
-0.7078
eV/atom
Corrected total energy
-70.5156
eV
Raw total energy
-70.5156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1148
eV
DOS at Fermi level
5.8027
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

Nd2Ga5Rh3 Nd2(Ga3Rh)3 NdGa2

Computed at

2023-06-29 10:01:20.548052

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: agm005687766).

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 agm005687766
data_agm005687766
_cell_length_a     4.44792
_cell_length_b     8.25205
_cell_length_c     8.46693
_cell_angle_alpha  64.13552
_cell_angle_beta   74.77178
_cell_angle_gamma  74.36525
_cell_volume       265.49431
_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 0.28959 0.73018 0.69064 1.00000
  Nd2 Nd 0.71041 0.26982 0.30936 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.13234 0.15394 0.58139 1.00000
  Ga2 Ga 0.86766 0.84606 0.41861 1.00000
  Ga3 Ga 0.85839 0.43711 0.84611 1.00000
  Ga4 Ga 0.14161 0.56289 0.15389 1.00000
  Ga5 Ga 0.50930 0.66570 0.31569 1.00000
  Ga6 Ga 0.49070 0.33430 0.68431 1.00000
  Ga7 Ga 0.35167 0.03100 0.26566 1.00000
  Ga8 Ga 0.64833 0.96900 0.73434 1.00000
  Rh1 Rh 0.00000 0.50000 0.50000 1.00000
  Rh2 Rh 0.66957 0.66407 0.99678 1.00000
  Rh3 Rh 0.33043 0.33593 0.00322 1.00000
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