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ThNi2H4Rh

Alexandria ALEX

Alex-ID: agm007490846 · Space group: C2 (#5)

Basic Information

Formula
ThNi2H4Rh
Alex-ID
agm007490846
Elements
4
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
78.89
ų
Cell a
4.7828
Å
Cell b
4.7828
Å
Cell c
4.3811
Å
α angle
69.26
°
β angle
69.26
°
γ angle
104.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThNi2H4Rh
Th
1.00 · 12.5%
Ni
2.00 · 25.0%
H
4.00 · 50.0%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1168
eV/atom
Formation energy
-0.3539
eV/atom
Corrected total energy
-42.1315
eV
Raw total energy
-42.1315
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5105
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_469_spg23

Decomposition

Th2Ni17H3 Th(NiH3)2 ThHRh3 Ni

Computed at

2024-04-22 05:44:53.563648

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: agm007490846).

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 agm007490846
data_agm007490846
_cell_length_a     4.78279
_cell_length_b     4.78279
_cell_length_c     4.38113
_cell_angle_alpha  69.25659
_cell_angle_beta   69.25659
_cell_angle_gamma  104.80886
_cell_volume       78.89015
_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
  Th1 Th 0.54033 0.45967 0.00000 1.00000
  Ni1 Ni 0.00589 0.99411 0.00000 1.00000
  Ni2 Ni 0.80967 0.19033 0.50000 1.00000
  H1 H 0.37736 0.04533 0.65784 1.00000
  H2 H 0.63789 0.97735 0.00029 1.00000
  H3 H 0.02265 0.36211 0.99971 1.00000
  H4 H 0.95467 0.62264 0.34216 1.00000
  Rh1 Rh 0.26525 0.73475 0.50000 1.00000
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