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HEAS Data Platform · Materials Science Database

Th2CoNiH6

Alexandria ALEX

Alex-ID: agm007561553 · Space group: I4mm (#107)

Basic Information

Formula
Th2CoNiH6
Alex-ID
agm007561553
Elements
4
Sites
10
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
98.01
ų
Cell a
4.8702
Å
Cell b
4.8702
Å
Cell c
5.3774
Å
α angle
63.12
°
β angle
63.12
°
γ angle
90.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2CoNiH6
Th
2.00 · 20.0%
Co
1.00 · 10.0%
Ni
1.00 · 10.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1129
eV/atom
Formation energy
-0.4047
eV/atom
Corrected total energy
-51.2374
eV
Raw total energy
-51.2374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0232
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_224_spg148

Decomposition

ThH3 ThCoH4 Th2Ni7 Th2Co17

Computed at

2024-03-05 14:04:23.603400

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: agm007561553).

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 agm007561553
data_agm007561553
_cell_length_a     4.87017
_cell_length_b     4.87017
_cell_length_c     5.37739
_cell_angle_alpha  63.12231
_cell_angle_beta   63.12231
_cell_angle_gamma  90.09956
_cell_volume       98.01147
_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 0.26639 0.76641 0.46630 1.00000
  Th2 Th 0.76641 0.26639 0.46630 1.00000
  Co1 Co 0.01796 0.01796 0.96305 1.00000
  Ni1 Ni 0.51617 0.51617 0.96696 1.00000
  H1 H 0.24193 0.24193 0.00314 1.00000
  H2 H 0.71671 0.71671 0.56568 1.00000
  H3 H 0.75377 0.75377 0.00323 1.00000
  H4 H 0.75483 0.24275 0.00125 1.00000
  H5 H 0.21707 0.21707 0.56491 1.00000
  H6 H 0.24275 0.75483 0.00125 1.00000
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