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SrTi(PSe4)2

Alexandria ALEX

Alex-ID: agm004876476 · Space group: P-3 (#147)

Basic Information

Formula
SrTi(PSe4)2
Alex-ID
agm004876476
Elements
4
Sites
12
Space group
P-3 (#147)
Crystal system
trigonal
Volume
307.86
ų
Cell a
6.2940
Å
Cell b
6.2940
Å
Cell c
8.9738
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTi(PSe4)2
Sr
1.00 · 8.3%
Ti
1.00 · 8.3%
P
2.00 · 16.7%
Se
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1410
eV/atom
Formation energy
-0.5632
eV/atom
Corrected total energy
-55.0880
eV
Raw total energy
-55.0880
eV

Electronic Structure

Indirect band gap
0.4764
eV
Direct band gap
0.4944
eV
DOS at Fermi level
-0.1209
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_30_spg2

Decomposition

TiSe5 Ti(PSe3)2 SrPSe3 TiSe2

Computed at

2023-01-06 17:42:07.311682

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: agm004876476).

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 agm004876476
data_agm004876476
_cell_length_a     6.29396
_cell_length_b     6.29396
_cell_length_c     8.97385
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       307.86257
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  P1 P 0.66667 0.33333 0.26181 1.00000
  P2 P 0.33333 0.66667 0.73819 1.00000
  Se1 Se 0.33333 0.66667 0.98043 1.00000
  Se2 Se 0.31474 0.32929 0.32648 1.00000
  Se3 Se 0.67071 0.98545 0.32648 1.00000
  Se4 Se 0.66667 0.33333 0.01957 1.00000
  Se5 Se 0.32929 0.01455 0.67352 1.00000
  Se6 Se 0.68526 0.67071 0.67352 1.00000
  Se7 Se 0.98545 0.31474 0.67352 1.00000
  Se8 Se 0.01455 0.68526 0.32648 1.00000
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