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Th3Ni7H2

Alexandria ALEX

Alex-ID: agm101397299 · Space group: R-3m (#166)

Basic Information

Formula
Th3Ni7H2
Alex-ID
agm101397299
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
177.64
ų
Cell a
8.8945
Å
Cell b
8.8945
Å
Cell c
8.8945
Å
α angle
32.21
°
β angle
32.21
°
γ angle
32.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Ni7H2
Th
3.00 · 25.0%
Ni
7.00 · 58.3%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1742
eV/atom
Formation energy
-0.2972
eV/atom
Corrected total energy
-72.8003
eV
Raw total energy
-72.8003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
9.2444
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Th2Ni7 ThH3 Th3Ni5

Computed at

2025-05-16 10:13:39

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: agm101397299).

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 agm101397299
data_agm101397299
_cell_length_a     8.89450
_cell_length_b     8.89450
_cell_length_c     8.89450
_cell_angle_alpha  32.20501
_cell_angle_beta   32.20501
_cell_angle_gamma  32.20501
_cell_volume       177.63694
_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 0.50000 0.50000 0.50000 1.00000
  Th2 Th 0.36483 0.36483 0.36483 1.00000
  Th3 Th 0.63517 0.63517 0.63517 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.92444 0.92444 0.41802 1.00000
  Ni3 Ni 0.41802 0.92444 0.92444 1.00000
  Ni4 Ni 0.92444 0.41802 0.92444 1.00000
  Ni5 Ni 0.07556 0.07556 0.58198 1.00000
  Ni6 Ni 0.07556 0.58198 0.07556 1.00000
  Ni7 Ni 0.58198 0.07556 0.07556 1.00000
  H1 H 0.20843 0.20843 0.20843 1.00000
  H2 H 0.79157 0.79157 0.79157 1.00000
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