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CsScTiSe4

Alexandria ALEX

Alex-ID: agm005048992 · Space group: P2_1/m (#11)

Basic Information

Formula
CsScTiSe4
Alex-ID
agm005048992
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
441.28
ų
Cell a
6.6410
Å
Cell b
7.1246
Å
Cell c
9.9436
Å
α angle
90.00
°
β angle
110.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsScTiSe4
Cs
2.00 · 14.3%
Sc
2.00 · 14.3%
Ti
2.00 · 14.3%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0830
eV/atom
Formation energy
-1.3367
eV/atom
Corrected total energy
-76.8039
eV
Raw total energy
-76.8039
eV

Electronic Structure

Indirect band gap
1.3380
eV
Direct band gap
1.3451
eV
DOS at Fermi level
-0.0004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_556_spg11

Decomposition

Cs(TiSe2)4 Cs2Ti2Se9 Cs2TiSe3 Cs3Sc11Se18

Computed at

2022-07-16 12:15:16.271024

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: agm005048992).

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 agm005048992
data_agm005048992
_cell_length_a     6.64102
_cell_length_b     7.12463
_cell_length_c     9.94360
_cell_angle_alpha  90.00000
_cell_angle_beta   110.29338
_cell_angle_gamma  90.00000
_cell_volume       441.27602
_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
  Cs1 Cs 0.74809 0.75000 0.94860 1.00000
  Cs2 Cs 0.25191 0.25000 0.05140 1.00000
  Sc1 Sc 0.79934 0.75000 0.45803 1.00000
  Sc2 Sc 0.20066 0.25000 0.54197 1.00000
  Ti1 Ti 0.24280 0.75000 0.34951 1.00000
  Ti2 Ti 0.75720 0.25000 0.65049 1.00000
  Se1 Se 0.01654 0.50328 0.68175 1.00000
  Se2 Se 0.98346 0.00328 0.31825 1.00000
  Se3 Se 0.98346 0.49672 0.31825 1.00000
  Se4 Se 0.01654 0.99672 0.68175 1.00000
  Se5 Se 0.44800 0.75000 0.19608 1.00000
  Se6 Se 0.55200 0.25000 0.80392 1.00000
  Se7 Se 0.49086 0.75000 0.58145 1.00000
  Se8 Se 0.50914 0.25000 0.41855 1.00000
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