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SrTi(CrSe3)2

Alexandria ALEX

Alex-ID: agm004947697 · Space group: R3 (#146)

Basic Information

Formula
SrTi(CrSe3)2
Alex-ID
agm004947697
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
230.62
ų
Cell a
6.7580
Å
Cell b
6.7583
Å
Cell c
7.0151
Å
α angle
61.21
°
β angle
61.21
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTi(CrSe3)2
Sr
1.00 · 10.0%
Ti
1.00 · 10.0%
Cr
2.00 · 20.0%
Se
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1551
eV/atom
Formation energy
-0.8547
eV/atom
Corrected total energy
-58.3215
eV
Raw total energy
-58.3215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
2.3008
Total magnetisation
6.0142
μB

Additional Information

Prototype ID

ABC2D6_403_spg1

Decomposition

TiSe2 SrSe Cr2Se3

Computed at

2022-08-03 04:35:07.250028

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: agm004947697).

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 agm004947697
data_agm004947697
_cell_length_a     6.75799
_cell_length_b     6.75829
_cell_length_c     7.01513
_cell_angle_alpha  61.21149
_cell_angle_beta   61.20588
_cell_angle_gamma  60.00651
_cell_volume       230.61863
_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 0.72859 0.72852 0.81438 1.00000
  Ti1 Ti 0.33145 0.33131 0.00589 1.00000
  Cr1 Cr 0.52183 0.52197 0.43440 1.00000
  Cr2 Cr 0.01009 0.01018 0.96954 1.00000
  Se1 Se 0.61278 0.25549 0.21152 1.00000
  Se2 Se 0.25543 0.92022 0.21155 1.00000
  Se3 Se 0.92023 0.61279 0.21148 1.00000
  Se4 Se 0.33771 0.75045 0.71887 1.00000
  Se5 Se 0.75054 0.19296 0.71877 1.00000
  Se6 Se 0.19295 0.33771 0.71882 1.00000
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