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ThTl(NiH4)2

Alexandria ALEX

Alex-ID: agm007451337 · Space group: C2/m (#12)

Basic Information

Formula
ThTl(NiH4)2
Alex-ID
agm007451337
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
109.20
ų
Cell a
5.3238
Å
Cell b
5.3238
Å
Cell c
5.6919
Å
α angle
72.07
°
β angle
107.93
°
γ angle
134.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThTl(NiH4)2
Th
1.00 · 8.3%
Tl
1.00 · 8.3%
Ni
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2733
eV/atom
Formation energy
-0.0772
eV/atom
Corrected total energy
-48.2012
eV
Raw total energy
-48.2012
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6367
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1233_spg12

Decomposition

TlH3 Th(NiH3)2 Tl

Computed at

2025-04-29 18:27:27

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: agm007451337).

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 agm007451337
data_agm007451337
_cell_length_a     5.32384
_cell_length_b     5.32384
_cell_length_c     5.69189
_cell_angle_alpha  72.06823
_cell_angle_beta   107.93177
_cell_angle_gamma  134.09074
_cell_volume       109.20237
_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 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.26503 0.73497 0.34224 1.00000
  Ni2 Ni 0.73497 0.26503 0.65776 1.00000
  H1 H 0.89422 0.10578 0.87436 1.00000
  H2 H 0.70754 0.29246 0.36279 1.00000
  H3 H 0.10578 0.89422 0.12564 1.00000
  H4 H 0.29246 0.70754 0.63721 1.00000
  H5 H 0.55638 0.88609 0.19375 1.00000
  H6 H 0.44362 0.11391 0.80625 1.00000
  H7 H 0.11391 0.44362 0.19375 1.00000
  H8 H 0.88609 0.55638 0.80625 1.00000
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