Navigation

HEAS Data Platform · Materials Science Database

PaTiCrSe6

Alexandria ALEX

Alex-ID: agm005100472 · Space group: P312 (#149)

Basic Information

Formula
PaTiCrSe6
Alex-ID
agm005100472
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
223.00
ų
Cell a
6.2075
Å
Cell b
6.4407
Å
Cell c
6.4407
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaTiCrSe6
Pa
1.00 · 11.1%
Ti
1.00 · 11.1%
Cr
1.00 · 11.1%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1440
eV/atom
Formation energy
-0.8751
eV/atom
Corrected total energy
-55.8369
eV
Raw total energy
-55.8369
eV

Electronic Structure

Indirect band gap
0.4864
eV
Direct band gap
0.5414
eV
DOS at Fermi level
-0.4982
Total magnetisation
2.9954
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

PaCrSe4 TiSe2

Computed at

2022-08-10 03:18:09.914755

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: agm005100472).

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 agm005100472
data_agm005100472
_cell_length_a     6.20746
_cell_length_b     6.44072
_cell_length_c     6.44072
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       223.00472
_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 0.00000 0.33333 0.66667 1.00000
  Ti1 Ti 0.50000 0.66667 0.33333 1.00000
  Cr1 Cr 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.73214 0.68283 0.66949 1.00000
  Se2 Se 0.73214 0.33051 0.01334 1.00000
  Se3 Se 0.73214 0.98666 0.31717 1.00000
  Se4 Se 0.26786 0.33051 0.31717 1.00000
  Se5 Se 0.26786 0.68283 0.01334 1.00000
  Se6 Se 0.26786 0.98666 0.66949 1.00000
Get direct link