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Pr2Ti2Si2N

Alexandria ALEX

Alex-ID: agm024705282 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr2Ti2Si2N
Alex-ID
agm024705282
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
135.94
ų
Cell a
8.4358
Å
Cell b
8.4358
Å
Cell c
8.4358
Å
α angle
151.55
°
β angle
151.55
°
γ angle
40.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Ti2Si2N
Pr
2.00 · 28.6%
Ti
2.00 · 28.6%
Si
2.00 · 28.6%
N
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0125
eV/atom
Formation energy
-1.0451
eV/atom
Corrected total energy
-51.4717
eV
Raw total energy
-51.4717
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
5.6705
Total magnetisation
0.2909
μB

Additional Information

Prototype ID

AB2C2D2_1_spg139

Decomposition

Pr3Si2 Ti6N5 Ti3SiN PrSi

Computed at

2025-04-18 19:46:07

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: agm024705282).

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 agm024705282
data_agm024705282
_cell_length_a     8.43582
_cell_length_b     8.43582
_cell_length_c     8.43582
_cell_angle_alpha  151.55256
_cell_angle_beta   151.55256
_cell_angle_gamma  40.66707
_cell_volume       135.93789
_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 0.16681 0.16681 0.00000 1.00000
  Pr2 Pr 0.83319 0.83319 0.00000 1.00000
  Ti1 Ti 0.50000 0.00000 0.50000 1.00000
  Ti2 Ti 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.38319 0.38319 0.00000 1.00000
  Si2 Si 0.61681 0.61681 0.00000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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