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ThNi(HRh)4

Alexandria ALEX

Alex-ID: agm006768331 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula
ThNi(HRh)4
Alex-ID
agm006768331
Elements
4
Sites
20
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
226.31
ų
Cell a
5.4113
Å
Cell b
5.3999
Å
Cell c
7.7449
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThNi(HRh)4
Th
2.00 · 10.0%
Ni
2.00 · 10.0%
H
8.00 · 40.0%
Rh
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0819
eV/atom
Formation energy
-0.3182
eV/atom
Corrected total energy
-117.5067
eV
Raw total energy
-117.5067
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
13.0225
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D4_61_spg31

Decomposition

ThH7Rh5 NiH ThHRh3 Rh

Computed at

2024-03-05 12:52:49.403798

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: agm006768331).

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 agm006768331
data_agm006768331
_cell_length_a     5.41125
_cell_length_b     5.39992
_cell_length_c     7.74485
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       226.30716
_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 0.22551 0.51572 1.00000
  Th2 Th 0.50000 0.77449 0.01572 1.00000
  Ni1 Ni 0.00000 0.70778 0.74977 1.00000
  Ni2 Ni 0.50000 0.29222 0.24977 1.00000
  H1 H 0.71187 0.05012 0.25675 1.00000
  H2 H 0.28813 0.05012 0.25675 1.00000
  H3 H 0.78813 0.94988 0.75675 1.00000
  H4 H 0.21187 0.94988 0.75675 1.00000
  H5 H 0.00000 0.80205 0.96549 1.00000
  H6 H 0.50000 0.19795 0.46549 1.00000
  H7 H 0.00000 0.56109 0.32325 1.00000
  H8 H 0.50000 0.43891 0.82325 1.00000
  Rh1 Rh 0.00000 0.05441 0.14146 1.00000
  Rh2 Rh 0.50000 0.94559 0.64146 1.00000
  Rh3 Rh 0.00000 0.53954 0.09621 1.00000
  Rh4 Rh 0.50000 0.46046 0.59621 1.00000
  Rh5 Rh 0.75878 0.25826 0.87746 1.00000
  Rh6 Rh 0.24122 0.25826 0.87746 1.00000
  Rh7 Rh 0.74122 0.74174 0.37746 1.00000
  Rh8 Rh 0.25878 0.74174 0.37746 1.00000
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