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HEAS Data Platform · Materials Science Database

Th3Si3Ni8

Alexandria ALEX

Alex-ID: agm008657353 · Space group: C2/m (#12)

Basic Information

Formula
Th3Si3Ni8
Alex-ID
agm008657353
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
218.42
ų
Cell a
7.7934
Å
Cell b
7.7934
Å
Cell c
8.5047
Å
α angle
58.07
°
β angle
58.07
°
γ angle
30.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Si3Ni8
Th
3.00 · 21.4%
Si
3.00 · 21.4%
Ni
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0503
eV/atom
Formation energy
-0.6383
eV/atom
Corrected total energy
-93.7439
eV
Raw total energy
-93.7439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
9.3254
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

Th3(SiNi)4 ThSiNi4 Th3Ni5

Computed at

2024-04-10 18:07:03.168769

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: agm008657353).

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 agm008657353
data_agm008657353
_cell_length_a     7.79335
_cell_length_b     7.79335
_cell_length_c     8.50469
_cell_angle_alpha  58.07278
_cell_angle_beta   58.07278
_cell_angle_gamma  30.36446
_cell_volume       218.42037
_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 0.29676 0.29676 0.66526 1.00000
  Th2 Th 0.70324 0.70324 0.33474 1.00000
  Th3 Th 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.00000 0.00000 0.50000 1.00000
  Si2 Si 0.67008 0.67008 0.99699 1.00000
  Si3 Si 0.32992 0.32992 0.00301 1.00000
  Ni1 Ni 0.10351 0.10351 0.62473 1.00000
  Ni2 Ni 0.89649 0.89649 0.37527 1.00000
  Ni3 Ni 0.86643 0.86643 0.83880 1.00000
  Ni4 Ni 0.13357 0.13357 0.16120 1.00000
  Ni5 Ni 0.50907 0.50907 0.31521 1.00000
  Ni6 Ni 0.49093 0.49093 0.68479 1.00000
  Ni7 Ni 0.35745 0.35745 0.25270 1.00000
  Ni8 Ni 0.64255 0.64255 0.74730 1.00000
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