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ThNiH5

Alexandria ALEX

Alex-ID: agm007354983 · Space group: P2_1/m (#11)

Basic Information

Formula
ThNiH5
Alex-ID
agm007354983
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
115.80
ų
Cell a
4.4146
Å
Cell b
4.3631
Å
Cell c
6.2323
Å
α angle
74.73
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThNiH5
Th
2.00 · 14.3%
Ni
2.00 · 14.3%
H
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0513
eV/atom
Formation energy
-0.4348
eV/atom
Corrected total energy
-64.8968
eV
Raw total energy
-64.8967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1210
eV
DOS at Fermi level
4.5355
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_434_spg63

Decomposition

Th4H15 Th(NiH3)2 H2

Computed at

2024-08-07 20:55:40.311711

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: agm007354983).

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 agm007354983
data_agm007354983
_cell_length_a     4.41457
_cell_length_b     4.36314
_cell_length_c     6.23233
_cell_angle_alpha  74.72606
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       115.80296
_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 0.75000 0.61717 0.69454 1.00000
  Th2 Th 0.25000 0.38283 0.30546 1.00000
  Ni1 Ni 0.75000 0.96260 0.13041 1.00000
  Ni2 Ni 0.25000 0.03740 0.86959 1.00000
  H1 H 0.50049 0.75785 0.00279 1.00000
  H2 H 0.50434 0.88116 0.34543 1.00000
  H3 H 0.25000 0.57807 0.61203 1.00000
  H4 H 0.99566 0.88116 0.34543 1.00000
  H5 H 0.99951 0.75785 0.00279 1.00000
  H6 H 0.00049 0.24215 0.99721 1.00000
  H7 H 0.00434 0.11884 0.65457 1.00000
  H8 H 0.75000 0.42193 0.38797 1.00000
  H9 H 0.49566 0.11884 0.65457 1.00000
  H10 H 0.49951 0.24215 0.99721 1.00000
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