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PrTh(SiNi2)2

Alexandria ALEX

Alex-ID: agm032127975 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
PrTh(SiNi2)2
Alex-ID
agm032127975
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
136.40
ų
Cell a
10.1168
Å
Cell b
10.1168
Å
Cell c
10.1168
Å
α angle
22.80
°
β angle
22.80
°
γ angle
22.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTh(SiNi2)2
Pr
1.00 · 12.5%
Th
1.00 · 12.5%
Si
2.00 · 25.0%
Ni
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0193
eV/atom
Formation energy
-0.6676
eV/atom
Corrected total energy
-51.5289
eV
Raw total energy
-51.5289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5398
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D4_78_spg166

Decomposition

PrSiNi ThSiNi4 Pr3Ni4 Th3(SiNi)4

Computed at

2025-07-01 11:59:14

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: agm032127975).

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 agm032127975
data_agm032127975
_cell_length_a     10.11683
_cell_length_b     10.11683
_cell_length_c     10.11683
_cell_angle_alpha  22.79663
_cell_angle_beta   22.79663
_cell_angle_gamma  22.79663
_cell_volume       136.39852
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Si1 Si 0.25030 0.25030 0.25030 1.00000
  Si2 Si 0.74970 0.74970 0.74970 1.00000
  Ni1 Ni 0.59850 0.59850 0.59850 1.00000
  Ni2 Ni 0.10272 0.10272 0.10272 1.00000
  Ni3 Ni 0.89728 0.89728 0.89728 1.00000
  Ni4 Ni 0.40150 0.40150 0.40150 1.00000
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