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ThSi3Ni5

Alexandria ALEX

Alex-ID: agm012802160 · Space group: P6_3/m (#176)

Alexandria Database API

Basic Information

Formula
ThSi3Ni5
Alex-ID
agm012802160
Elements
3
Sites
54
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
736.98
ų
Cell a
14.8076
Å
Cell b
14.8076
Å
Cell c
3.8811
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThSi3Ni5
Th
6.00 · 11.1%
Si
18.00 · 33.3%
Ni
30.00 · 55.6%

Energy & Stability

Energy above hull
0.0199
eV/atom
Formation energy
-0.6759
eV/atom
Corrected total energy
-352.1626
eV
Raw total energy
-352.1626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.1275
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_38_spg176

Decomposition

ThSiNi4 SiNi2 Th(SiNi)2

Computed at

2024-11-09 03:25:21.143424

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: agm012802160).

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 agm012802160
data_agm012802160
_cell_length_a     14.80765
_cell_length_b     14.80765
_cell_length_c     3.88109
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       736.98141
_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 0.61383 0.71464 0.25000 1.00000
  Th2 Th 0.71464 0.10081 0.75000 1.00000
  Th3 Th 0.89919 0.61383 0.75000 1.00000
  Th4 Th 0.10081 0.38617 0.25000 1.00000
  Th5 Th 0.28536 0.89919 0.25000 1.00000
  Th6 Th 0.38617 0.28536 0.75000 1.00000
  Si1 Si 0.44382 0.68502 0.75000 1.00000
  Si2 Si 0.68502 0.24119 0.25000 1.00000
  Si3 Si 0.75881 0.44382 0.25000 1.00000
  Si4 Si 0.24119 0.55618 0.75000 1.00000
  Si5 Si 0.31498 0.75881 0.75000 1.00000
  Si6 Si 0.55618 0.31498 0.25000 1.00000
  Si7 Si 0.88090 0.76593 0.25000 1.00000
  Si8 Si 0.11910 0.23407 0.75000 1.00000
  Si9 Si 0.11497 0.88090 0.75000 1.00000
  Si10 Si 0.23407 0.11497 0.25000 1.00000
  Si11 Si 0.37145 0.43554 0.25000 1.00000
  Si12 Si 0.43554 0.06409 0.75000 1.00000
  Si13 Si 0.93591 0.37145 0.75000 1.00000
  Si14 Si 0.06409 0.62855 0.25000 1.00000
  Si15 Si 0.56446 0.93591 0.25000 1.00000
  Si16 Si 0.62855 0.56446 0.75000 1.00000
  Si17 Si 0.76593 0.88503 0.75000 1.00000
  Si18 Si 0.88503 0.11910 0.25000 1.00000
  Ni1 Ni 0.46059 0.53567 0.75000 1.00000
  Ni2 Ni 0.14458 0.73397 0.75000 1.00000
  Ni3 Ni 0.26603 0.41061 0.75000 1.00000
  Ni4 Ni 0.73397 0.58939 0.25000 1.00000
  Ni5 Ni 0.85542 0.26603 0.25000 1.00000
  Ni6 Ni 0.41061 0.14458 0.25000 1.00000
  Ni7 Ni 0.64933 0.42228 0.75000 1.00000
  Ni8 Ni 0.42228 0.77295 0.25000 1.00000
  Ni9 Ni 0.22705 0.64933 0.25000 1.00000
  Ni10 Ni 0.77295 0.35067 0.75000 1.00000
  Ni11 Ni 0.57772 0.22705 0.75000 1.00000
  Ni12 Ni 0.35067 0.57772 0.25000 1.00000
  Ni13 Ni 0.12204 0.08021 0.75000 1.00000
  Ni14 Ni 0.08021 0.95817 0.25000 1.00000
  Ni15 Ni 0.04183 0.12204 0.25000 1.00000
  Ni16 Ni 0.95817 0.87796 0.75000 1.00000
  Ni17 Ni 0.91979 0.04183 0.75000 1.00000
  Ni18 Ni 0.87796 0.91979 0.25000 1.00000
  Ni19 Ni 0.92491 0.46059 0.25000 1.00000
  Ni20 Ni 0.07509 0.53941 0.75000 1.00000
  Ni21 Ni 0.46433 0.92491 0.75000 1.00000
  Ni22 Ni 0.53941 0.46433 0.25000 1.00000
  Ni23 Ni 0.72972 0.95561 0.25000 1.00000
  Ni24 Ni 0.95561 0.22589 0.75000 1.00000
  Ni25 Ni 0.77411 0.72972 0.75000 1.00000
  Ni26 Ni 0.22589 0.27028 0.25000 1.00000
  Ni27 Ni 0.04439 0.77411 0.25000 1.00000
  Ni28 Ni 0.27028 0.04439 0.75000 1.00000
  Ni29 Ni 0.58939 0.85542 0.75000 1.00000
  Ni30 Ni 0.53567 0.07509 0.25000 1.00000
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