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Pr6Ti(SiSe7)2

Alexandria ALEX

Alex-ID: agm020404151 · Space group: P3 (#143)

Alexandria Database API

Basic Information

Formula
Pr6Ti(SiSe7)2
Alex-ID
agm020404151
Elements
4
Sites
23
Space group
P3 (#143)
Crystal system
trigonal
Volume
602.26
ų
Cell a
10.7107
Å
Cell b
10.7107
Å
Cell c
6.0621
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Ti(SiSe7)2
Pr
6.00 · 26.1%
Ti
1.00 · 4.3%
Si
2.00 · 8.7%
Se
14.00 · 60.9%

Energy & Stability

Energy above hull
0.0135
eV/atom
Formation energy
-1.4657
eV/atom
Corrected total energy
-130.0231
eV
Raw total energy
-130.0231
eV

Electronic Structure

Indirect band gap
0.1070
eV
Direct band gap
0.1314
eV
DOS at Fermi level
2.8484
Total magnetisation
2.0288
μB

Additional Information

Prototype ID

AB2C6D14_0_spg143

Decomposition

Pr4(SiSe4)3 TiSe2 Pr2Se3 Si

Computed at

2025-01-16 05:09:11

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: agm020404151).

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 agm020404151
data_agm020404151
_cell_length_a     10.71067
_cell_length_b     10.71067
_cell_length_c     6.06209
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       602.26373
_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 0.10478 0.79508 0.74810 1.00000
  Pr2 Pr 0.69030 0.89522 0.74810 1.00000
  Pr3 Pr 0.20492 0.30970 0.74810 1.00000
  Pr4 Pr 0.56255 0.54030 0.24823 1.00000
  Pr5 Pr 0.97775 0.43745 0.24823 1.00000
  Pr6 Pr 0.45970 0.02225 0.24823 1.00000
  Ti1 Ti 0.33333 0.66667 0.51957 1.00000
  Si1 Si 0.00000 0.00000 0.16444 1.00000
  Si2 Si 0.66667 0.33333 0.65849 1.00000
  Se1 Se 0.00000 0.00000 0.53811 1.00000
  Se2 Se 0.66667 0.33333 0.03191 1.00000
  Se3 Se 0.17663 0.75497 0.27885 1.00000
  Se4 Se 0.57834 0.82337 0.27885 1.00000
  Se5 Se 0.24503 0.42166 0.27885 1.00000
  Se6 Se 0.49328 0.58052 0.75168 1.00000
  Se7 Se 0.08723 0.50672 0.75168 1.00000
  Se8 Se 0.41948 0.91277 0.75168 1.00000
  Se9 Se 0.22653 0.08047 0.01741 1.00000
  Se10 Se 0.85393 0.77347 0.01741 1.00000
  Se11 Se 0.91953 0.14607 0.01741 1.00000
  Se12 Se 0.44049 0.25259 0.51137 1.00000
  Se13 Se 0.81210 0.55951 0.51137 1.00000
  Se14 Se 0.74741 0.18790 0.51137 1.00000
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