Ca7(TiS2)8

Alexandria ALEX

Alex-ID: agm005227461 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula

Ca7(TiS2)8

Alex-ID

agm005227461

Elements

Sites

Space group

P-3m1 (#164)

Crystal system

trigonal

Volume

598.81

Å³

Cell a

7.2277

Cell b

7.2277

Cell c

13.2362

α angle

90.00

β angle

90.00

γ angle

120.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca7(TiS2)8

7.00 · 22.6%

8.00 · 25.8%

16.00 · 51.6%

Energy & Stability

Energy above hull

0.2145

eV/atom

Formation energy

-1.9102

eV/atom

Corrected total energy

-202.4284

Raw total energy

-191.8130

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0089

DOS at Fermi level

12.3385

Total magnetisation

0.9180

μB

Additional Information

Prototype ID

A7B8C16_3_spg164

Decomposition

TiS Ti3S4 CaS

Computed at

2023-05-15 12:07:33.535511

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: agm005227461).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005227461
data_agm005227461
_cell_length_a     7.22770
_cell_length_b     7.22770
_cell_length_c     13.23615
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       598.81415
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.00000 0.50000 0.00000 1.00000
  Ca3 Ca 0.00000 0.50000 0.50000 1.00000
  Ca4 Ca 0.50000 0.00000 0.00000 1.00000
  Ca5 Ca 0.50000 0.00000 0.50000 1.00000
  Ca6 Ca 0.50000 0.50000 0.00000 1.00000
  Ca7 Ca 0.50000 0.50000 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.74768 1.00000
  Ti2 Ti 0.00000 0.00000 0.25232 1.00000
  Ti3 Ti 0.96217 0.48108 0.75020 1.00000
  Ti4 Ti 0.03783 0.51892 0.24980 1.00000
  Ti5 Ti 0.51892 0.03783 0.75020 1.00000
  Ti6 Ti 0.48108 0.96217 0.24980 1.00000
  Ti7 Ti 0.51892 0.48108 0.75020 1.00000
  Ti8 Ti 0.48108 0.51892 0.24980 1.00000
  S1 S 0.33308 0.16654 0.14276 1.00000
  S2 S 0.33351 0.16676 0.63863 1.00000
  S3 S 0.33333 0.66667 0.13059 1.00000
  S4 S 0.33333 0.66667 0.64786 1.00000
  S5 S 0.83346 0.16654 0.14276 1.00000
  S6 S 0.83324 0.16676 0.63863 1.00000
  S7 S 0.83346 0.66692 0.14276 1.00000
  S8 S 0.83324 0.66649 0.63863 1.00000
  S9 S 0.16654 0.33308 0.85724 1.00000
  S10 S 0.16676 0.33351 0.36137 1.00000
  S11 S 0.16654 0.83346 0.85724 1.00000
  S12 S 0.16676 0.83324 0.36137 1.00000
  S13 S 0.66667 0.33333 0.86941 1.00000
  S14 S 0.66667 0.33333 0.35214 1.00000
  S15 S 0.66692 0.83346 0.85724 1.00000
  S16 S 0.66649 0.83324 0.36137 1.00000

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