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Nd(H2Rh)3

Alexandria ALEX

Alex-ID: agm006097005 · Space group: Cm (#8)

Basic Information

Formula
Nd(H2Rh)3
Alex-ID
agm006097005
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
88.65
ų
Cell a
5.0400
Å
Cell b
5.0450
Å
Cell c
5.0453
Å
α angle
87.29
°
β angle
121.50
°
γ angle
121.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(H2Rh)3
Nd
1.00 · 10.0%
H
6.00 · 60.0%
Rh
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0199
eV/atom
Formation energy
-0.3844
eV/atom
Corrected total energy
-50.1089
eV
Raw total energy
-50.1089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0227
eV
DOS at Fermi level
2.2714
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_954_spg8

Decomposition

NdH6Rh Rh

Computed at

2023-07-10 10:54:29.742459

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: agm006097005).

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 agm006097005
data_agm006097005
_cell_length_a     5.03997
_cell_length_b     5.04496
_cell_length_c     5.04527
_cell_angle_alpha  87.29028
_cell_angle_beta   121.50129
_cell_angle_gamma  121.50002
_cell_volume       88.65011
_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 0.81504 0.90765 0.70766 1.00000
  H1 H 0.23556 0.41176 0.62293 1.00000
  H2 H 0.23549 0.82286 0.21173 1.00000
  H3 H 0.80227 0.02611 0.18344 1.00000
  H4 H 0.18743 0.80732 0.60730 1.00000
  H5 H 0.80233 0.38346 0.82616 1.00000
  H6 H 0.46628 0.41422 0.21432 1.00000
  Rh1 Rh 0.83732 0.41786 0.21772 1.00000
  Rh2 Rh 0.30915 0.65277 0.95590 1.00000
  Rh3 Rh 0.30912 0.15600 0.45283 1.00000
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