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Nd8HRh4

Alexandria ALEX

Alex-ID: agm006551990 · Space group: C2/m (#12)

Basic Information

Formula
Nd8HRh4
Alex-ID
agm006551990
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
358.34
ų
Cell a
10.5727
Å
Cell b
10.5727
Å
Cell c
11.6812
Å
α angle
45.47
°
β angle
45.47
°
γ angle
23.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8HRh4
Nd
8.00 · 61.5%
H
1.00 · 7.7%
Rh
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0894
eV/atom
Formation energy
-0.4897
eV/atom
Corrected total energy
-77.1911
eV
Raw total energy
-77.1911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2356
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_169_spg12

Decomposition

Nd5Rh3 NdH2 Nd7Rh3

Computed at

2024-05-29 16:59:04.437165

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: agm006551990).

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 agm006551990
data_agm006551990
_cell_length_a     10.57274
_cell_length_b     10.57274
_cell_length_c     11.68119
_cell_angle_alpha  45.47383
_cell_angle_beta   45.47383
_cell_angle_gamma  23.13993
_cell_volume       358.33503
_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 0.95731 0.95731 0.42971 1.00000
  Nd2 Nd 0.42919 0.42919 0.95312 1.00000
  Nd3 Nd 0.55868 0.55868 0.07354 1.00000
  Nd4 Nd 0.08714 0.08714 0.54905 1.00000
  Nd5 Nd 0.18955 0.18955 0.71281 1.00000
  Nd6 Nd 0.70429 0.70429 0.16639 1.00000
  Nd7 Nd 0.81206 0.81206 0.33618 1.00000
  Nd8 Nd 0.32626 0.32626 0.79020 1.00000
  H1 H 0.25816 0.25816 0.25115 1.00000
  Rh1 Rh 0.62615 0.62615 0.65546 1.00000
  Rh2 Rh 0.13811 0.13811 0.10159 1.00000
  Rh3 Rh 0.89008 0.89008 0.84673 1.00000
  Rh4 Rh 0.37788 0.37788 0.40170 1.00000
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