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HEAS Data Platform · Materials Science Database

Th2Ni7

Alexandria ALEX

Alex-ID: agm007809241 · Space group: C2/m (#12)

Basic Information

Formula
Th2Ni7
Alex-ID
agm007809241
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
133.45
ų
Cell a
4.9630
Å
Cell b
4.9630
Å
Cell c
6.5549
Å
α angle
82.21
°
β angle
82.21
°
γ angle
120.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Ni7
Th
2.00 · 22.2%
Ni
7.00 · 77.8%

Energy & Stability

Energy above hull
0.0176
eV/atom
Formation energy
-0.4122
eV/atom
Corrected total energy
-59.0420
eV
Raw total energy
-59.0420
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0175
eV
DOS at Fermi level
5.6427
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7_128_spg12

Decomposition

Th2Ni7

Computed at

2024-03-17 18:01:44.214657

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: agm007809241).

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 agm007809241
data_agm007809241
_cell_length_a     4.96304
_cell_length_b     4.96304
_cell_length_c     6.55487
_cell_angle_alpha  82.20927
_cell_angle_beta   82.20927
_cell_angle_gamma  120.74267
_cell_volume       133.45037
_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 0.11667 0.11667 0.22612 1.00000
  Th2 Th 0.88333 0.88333 0.77388 1.00000
  Ni1 Ni 0.50000 0.00000 0.50000 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
  Ni3 Ni 0.55605 0.20510 0.83771 1.00000
  Ni4 Ni 0.20510 0.55605 0.83771 1.00000
  Ni5 Ni 0.44395 0.79490 0.16229 1.00000
  Ni6 Ni 0.79490 0.44395 0.16229 1.00000
  Ni7 Ni 0.50000 0.50000 0.50000 1.00000
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