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Th8NiH4

Alexandria ALEX

Alex-ID: agm097448245 · Space group: Cm (#8)

Basic Information

Formula
Th8NiH4
Alex-ID
agm097448245
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
281.43
ų
Cell a
3.5448
Å
Cell b
8.8760
Å
Cell c
11.3594
Å
α angle
126.64
°
β angle
81.07
°
γ angle
90.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th8NiH4
Th
8.00 · 61.5%
Ni
1.00 · 7.7%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1550
eV/atom
Formation energy
-0.1815
eV/atom
Corrected total energy
-80.4816
eV
Raw total energy
-80.4816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0215
eV
DOS at Fermi level
13.9632
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C8_2115_spg8

Decomposition

Th7Ni3 Th ThH2

Computed at

2025-06-21 18:59:08

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: agm097448245).

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 agm097448245
data_agm097448245
_cell_length_a     3.54476
_cell_length_b     8.87596
_cell_length_c     11.35940
_cell_angle_alpha  126.64223
_cell_angle_beta   81.07298
_cell_angle_gamma  90.09432
_cell_volume       281.42648
_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 0.49426 0.56949 0.08785 1.00000
  Th2 Th 0.92368 0.36283 0.22834 1.00000
  Th3 Th 0.69617 0.37867 0.68439 1.00000
  Th4 Th 0.81564 0.85329 0.44639 1.00000
  Th5 Th 0.37814 0.09883 0.32063 1.00000
  Th6 Th 0.24460 0.63795 0.59406 1.00000
  Th7 Th 0.05152 0.81510 0.97272 1.00000
  Th8 Th 0.13795 0.13968 0.79845 1.00000
  Ni1 Ni 0.54295 0.09153 0.98742 1.00000
  H1 H 0.04857 0.08259 0.97682 1.00000
  H2 H 0.09570 0.48164 0.88803 1.00000
  H3 H 0.81036 0.37495 0.45850 1.00000
  H4 H 0.26046 0.11344 0.55640 1.00000
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