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Nd2FeH2Rh9

Alexandria ALEX

Alex-ID: agm006454635 · Space group: Pm (#6)

Basic Information

Formula
Nd2FeH2Rh9
Alex-ID
agm006454635
Elements
4
Sites
14
Space group
Pm (#6)
Crystal system
monoclinic
Volume
212.30
ų
Cell a
8.7716
Å
Cell b
5.2092
Å
Cell c
5.2470
Å
α angle
62.31
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2FeH2Rh9
Nd
2.00 · 14.3%
Fe
1.00 · 7.1%
H
2.00 · 14.3%
Rh
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0961
eV/atom
Formation energy
-0.2702
eV/atom
Corrected total energy
-94.4325
eV
Raw total energy
-94.4325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
15.3698
Total magnetisation
3.8189
μB

Additional Information

Prototype ID

AB2C2D9_2_spg1

Decomposition

FeRh3 FeRh7 NdH3Rh NdRh3

Computed at

2024-02-26 21:20:41

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: agm006454635).

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 agm006454635
data_agm006454635
_cell_length_a     8.77162
_cell_length_b     5.20923
_cell_length_c     5.24699
_cell_angle_alpha  62.31150
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       212.29774
_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 0.75094 0.99925 0.99147 1.00000
  Nd2 Nd 0.24906 0.99925 0.99147 1.00000
  Fe1 Fe 0.50000 0.49966 0.49471 1.00000
  H1 H 0.00000 0.26934 0.83236 1.00000
  H2 H 0.50000 0.86074 0.86334 1.00000
  Rh1 Rh 0.74751 0.33796 0.33151 1.00000
  Rh2 Rh 0.25249 0.33796 0.33151 1.00000
  Rh3 Rh 0.00000 0.52234 0.46718 1.00000
  Rh4 Rh 0.74641 0.66194 0.64351 1.00000
  Rh5 Rh 0.50000 0.00221 0.48952 1.00000
  Rh6 Rh 0.00000 0.49462 0.99095 1.00000
  Rh7 Rh 0.00000 0.99796 0.50783 1.00000
  Rh8 Rh 0.25359 0.66194 0.64351 1.00000
  Rh9 Rh 0.50000 0.48505 0.99781 1.00000
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