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Nd2GaH2Rh9

Alexandria ALEX

Alex-ID: agm006454772 · Space group: Pm (#6)

Basic Information

Formula
Nd2GaH2Rh9
Alex-ID
agm006454772
Elements
4
Sites
14
Space group
Pm (#6)
Crystal system
monoclinic
Volume
213.99
ų
Cell a
8.8268
Å
Cell b
5.2094
Å
Cell c
5.2509
Å
α angle
62.41
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2GaH2Rh9
Nd
2.00 · 14.3%
Ga
1.00 · 7.1%
H
2.00 · 14.3%
Rh
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0785
eV/atom
Formation energy
-0.3722
eV/atom
Corrected total energy
-90.4276
eV
Raw total energy
-90.4276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0223
eV
DOS at Fermi level
15.4258
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D9_62_spg6

Decomposition

NdRh3 Ga3Rh5 NdH3Rh GaRh7

Computed at

2024-02-26 22:23:05

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: agm006454772).

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 agm006454772
data_agm006454772
_cell_length_a     8.82677
_cell_length_b     5.20941
_cell_length_c     5.25086
_cell_angle_alpha  62.40797
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       213.98632
_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 0.75371 0.99919 0.99091 1.00000
  Nd2 Nd 0.24629 0.99919 0.99091 1.00000
  Ga1 Ga 0.50000 0.50180 0.49511 1.00000
  H1 H 0.00000 0.26817 0.82085 1.00000
  H2 H 0.50000 0.85909 0.86850 1.00000
  Rh1 Rh 0.75053 0.33614 0.32993 1.00000
  Rh2 Rh 0.24947 0.33614 0.32993 1.00000
  Rh3 Rh 0.00000 0.53163 0.45857 1.00000
  Rh4 Rh 0.74862 0.66446 0.64311 1.00000
  Rh5 Rh 0.50000 0.00384 0.49579 1.00000
  Rh6 Rh 0.00000 0.48524 0.99074 1.00000
  Rh7 Rh 0.00000 0.99799 0.51608 1.00000
  Rh8 Rh 0.25138 0.66446 0.64311 1.00000
  Rh9 Rh 0.50000 0.48301 0.00362 1.00000
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