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PaTi2Se3

Alexandria ALEX

Alex-ID: agm003430278 · Space group: C2/m (#12)

Basic Information

Formula
PaTi2Se3
Alex-ID
agm003430278
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
251.37
ų
Cell a
3.5224
Å
Cell b
7.3089
Å
Cell c
10.0335
Å
α angle
81.43
°
β angle
100.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaTi2Se3
Pa
2.00 · 16.7%
Ti
4.00 · 33.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2417
eV/atom
Formation energy
-0.9284
eV/atom
Corrected total energy
-82.6609
eV
Raw total energy
-82.6609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
11.8674
Total magnetisation
1.5532
μB

Additional Information

Prototype ID

AB2C3_1474_spg12

Decomposition

Pa5Se6 TiSe Ti5Se4

Computed at

2022-02-15 04:07:06.250530

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: agm003430278).

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 agm003430278
data_agm003430278
_cell_length_a     3.52244
_cell_length_b     7.30888
_cell_length_c     10.03349
_cell_angle_alpha  81.43056
_cell_angle_beta   100.10974
_cell_angle_gamma  90.00000
_cell_volume       251.37220
_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
  Pa1 Pa 0.32907 0.97480 0.65815 1.00000
  Pa2 Pa 0.67093 0.02520 0.34185 1.00000
  Ti1 Ti 0.32980 0.45972 0.65961 1.00000
  Ti2 Ti 0.67020 0.54028 0.34039 1.00000
  Ti3 Ti 0.95973 0.86827 0.91947 1.00000
  Ti4 Ti 0.04027 0.13173 0.08053 1.00000
  Se1 Se 0.22318 0.29779 0.44636 1.00000
  Se2 Se 0.10107 0.77675 0.20213 1.00000
  Se3 Se 0.43336 0.64647 0.86672 1.00000
  Se4 Se 0.77682 0.70221 0.55364 1.00000
  Se5 Se 0.56664 0.35353 0.13328 1.00000
  Se6 Se 0.89893 0.22325 0.79787 1.00000
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