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ThNi2H7Rh2

Alexandria ALEX

Alex-ID: agm006709288 · Space group: I4/mmm (#139)

Basic Information

Formula
ThNi2H7Rh2
Alex-ID
agm006709288
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
105.13
ų
Cell a
7.6176
Å
Cell b
7.6176
Å
Cell c
3.8404
Å
α angle
75.50
°
β angle
75.50
°
γ angle
29.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThNi2H7Rh2
Th
1.00 · 8.3%
Ni
2.00 · 16.7%
H
7.00 · 58.3%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0740
eV/atom
Formation energy
-0.2953
eV/atom
Corrected total energy
-59.9143
eV
Raw total energy
-59.9143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0503
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_10_spg44

Decomposition

ThNiH6Rh Th(HRh)3 ThH8Rh5 NiH

Computed at

2024-02-24 19:34:30

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: agm006709288).

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 agm006709288
data_agm006709288
_cell_length_a     7.61756
_cell_length_b     7.61756
_cell_length_c     3.84039
_cell_angle_alpha  75.50207
_cell_angle_beta   75.50207
_cell_angle_gamma  29.23385
_cell_volume       105.12746
_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 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.75011 0.75011 0.74979 1.00000
  Ni2 Ni 0.24989 0.24989 0.25021 1.00000
  H1 H 0.87428 0.87428 0.62599 1.00000
  H2 H 0.74567 0.74567 0.25348 1.00000
  H3 H 0.62573 0.62573 0.87328 1.00000
  H4 H 0.12572 0.12572 0.37401 1.00000
  H5 H 0.25433 0.25433 0.74652 1.00000
  H6 H 0.37427 0.37427 0.12672 1.00000
  H7 H 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.38345 0.38345 0.61772 1.00000
  Rh2 Rh 0.61655 0.61655 0.38228 1.00000
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