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NdGa9Rh2

Alexandria ALEX

Alex-ID: agm003541069 · Space group: P6/mmm (#191)

Basic Information

Formula
NdGa9Rh2
Alex-ID
agm003541069
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
216.49
ų
Cell a
3.5233
Å
Cell b
8.4233
Å
Cell c
8.4233
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdGa9Rh2
Nd
1.00 · 8.3%
Ga
9.00 · 75.0%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1130
eV/atom
Formation energy
-0.3932
eV/atom
Corrected total energy
-51.4580
eV
Raw total energy
-51.4580
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2814
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C9_8_spg191

Decomposition

Nd2Ga12Rh Ga5Rh Nd2(Ga3Rh)3

Computed at

2022-03-18 21:54:41.691681

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: agm003541069).

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 agm003541069
data_agm003541069
_cell_length_a     3.52327
_cell_length_b     8.42331
_cell_length_c     8.42331
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       216.49224
_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 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.80670 0.19330 1.00000
  Ga2 Ga 0.00000 0.00000 0.50000 1.00000
  Ga3 Ga 0.00000 0.50000 0.50000 1.00000
  Ga4 Ga 0.50000 0.80670 0.61340 1.00000
  Ga5 Ga 0.50000 0.19330 0.80670 1.00000
  Ga6 Ga 0.50000 0.61340 0.80670 1.00000
  Ga7 Ga 0.50000 0.19330 0.38660 1.00000
  Ga8 Ga 0.00000 0.50000 0.00000 1.00000
  Ga9 Ga 0.50000 0.38660 0.19330 1.00000
  Rh1 Rh 0.00000 0.66667 0.33333 1.00000
  Rh2 Rh 0.00000 0.33333 0.66667 1.00000
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