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ThNiH

Alexandria ALEX

Alex-ID: agm005685036 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
ThNiH
Alex-ID
agm005685036
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
184.23
ų
Cell a
4.4922
Å
Cell b
3.5376
Å
Cell c
11.5929
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThNiH
Th
4.00 · 33.3%
Ni
4.00 · 33.3%
H
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1013
eV/atom
Formation energy
-0.4188
eV/atom
Corrected total energy
-70.8093
eV
Raw total energy
-70.8093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.9767
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_5482_spg40

Decomposition

ThH3 Th3Ni5 ThH2

Computed at

2023-06-17 15:43:46.975281

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: agm005685036).

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 agm005685036
data_agm005685036
_cell_length_a     4.49224
_cell_length_b     3.53759
_cell_length_c     11.59290
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       184.23068
_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 0.50003 0.13989 1.00000
  Th2 Th 0.75000 0.99997 0.63989 1.00000
  Th3 Th 0.25000 0.49997 0.86011 1.00000
  Th4 Th 0.25000 0.00003 0.36011 1.00000
  Ni1 Ni 0.75000 0.50000 0.43090 1.00000
  Ni2 Ni 0.75000 0.99999 0.93091 1.00000
  Ni3 Ni 0.25000 0.00001 0.06909 1.00000
  Ni4 Ni 0.25000 0.50000 0.56910 1.00000
  H1 H 0.75000 0.99999 0.42485 1.00000
  H2 H 0.75000 0.50001 0.92485 1.00000
  H3 H 0.25000 0.49999 0.07515 1.00000
  H4 H 0.25000 0.00001 0.57515 1.00000
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