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NdU(H4Rh)2

Alexandria ALEX

Alex-ID: agm007396137 · Space group: C2/m (#12)

Basic Information

Formula
NdU(H4Rh)2
Alex-ID
agm007396137
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
120.28
ų
Cell a
4.3844
Å
Cell b
5.1421
Å
Cell c
6.4268
Å
α angle
70.60
°
β angle
70.01
°
γ angle
64.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdU(H4Rh)2
Nd
1.00 · 8.3%
U
1.00 · 8.3%
H
8.00 · 66.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1140
eV/atom
Formation energy
-0.3800
eV/atom
Corrected total energy
-61.2416
eV
Raw total energy
-61.2416
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
7.0451
Total magnetisation
2.2918
μB

Additional Information

Prototype ID

ABC2D8_1035_spg1

Decomposition

UH3 NdH6Rh URh3

Computed at

2024-02-08 23:41:15

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: agm007396137).

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 agm007396137
data_agm007396137
_cell_length_a     4.38440
_cell_length_b     5.14213
_cell_length_c     6.42678
_cell_angle_alpha  70.60396
_cell_angle_beta   70.01148
_cell_angle_gamma  64.89010
_cell_volume       120.28135
_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
  U1 U 0.50000 0.50000 0.50000 1.00000
  H1 H 0.93906 0.71746 0.40541 1.00000
  H2 H 0.53392 0.11270 0.81992 1.00000
  H3 H 0.06094 0.28254 0.59459 1.00000
  H4 H 0.03913 0.64235 0.80582 1.00000
  H5 H 0.96087 0.35765 0.19418 1.00000
  H6 H 0.51033 0.64320 0.80596 1.00000
  H7 H 0.48967 0.35680 0.19404 1.00000
  H8 H 0.46608 0.88730 0.18008 1.00000
  Rh1 Rh 0.74953 0.86336 0.63751 1.00000
  Rh2 Rh 0.25047 0.13664 0.36249 1.00000
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