Cs2SmTi6(Cl5O)3

Alexandria ALEX

Alex-ID: agm010878469 · Space group: P-31c (#163)

Alexandria Database API

Basic Information

Formula

Cs2SmTi6(Cl5O)3

Alex-ID

agm010878469

Elements

Sites

Space group

P-31c (#163)

Crystal system

trigonal

Volume

1,317.44

Å³

Cell a

9.1904

Cell b

9.1904

Cell c

18.0107

α angle

90.00

β angle

90.00

γ angle

120.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs2SmTi6(Cl5O)3

4.00 · 7.4%

2.00 · 3.7%

12.00 · 22.2%

30.00 · 55.6%

6.00 · 11.1%

Energy & Stability

Energy above hull

0.0830

eV/atom

Formation energy

-2.3374

eV/atom

Corrected total energy

-301.1939

Raw total energy

-296.9802

Electronic Structure

Indirect band gap

0.5233

Direct band gap

0.5233

DOS at Fermi level

-0.9413

Total magnetisation

12.0136

μB

Additional Information

Prototype ID

AB2C3D6E15_0_spg15

Decomposition

CsTi2Cl7 Ti2O3 TiCl3 CsSm2Cl7 TiO

Computed at

2024-10-16 03:00:41.755901

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: agm010878469).

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 agm010878469
data_agm010878469
_cell_length_a     9.19041
_cell_length_b     9.19041
_cell_length_c     18.01066
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1317.43678
_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 0.33333 0.66667 0.95553 1.00000
  Cs2 Cs 0.66667 0.33333 0.04447 1.00000
  Cs3 Cs 0.33333 0.66667 0.54447 1.00000
  Cs4 Cs 0.66667 0.33333 0.45553 1.00000
  Sm1 Sm 0.33333 0.66667 0.25000 1.00000
  Sm2 Sm 0.66667 0.33333 0.75000 1.00000
  Ti1 Ti 0.78461 0.80930 0.18208 1.00000
  Ti2 Ti 0.02469 0.21539 0.18208 1.00000
  Ti3 Ti 0.21539 0.02469 0.68208 1.00000
  Ti4 Ti 0.02469 0.80930 0.31792 1.00000
  Ti5 Ti 0.97531 0.19070 0.68208 1.00000
  Ti6 Ti 0.80930 0.78461 0.68208 1.00000
  Ti7 Ti 0.78461 0.97531 0.31792 1.00000
  Ti8 Ti 0.19070 0.97531 0.18208 1.00000
  Ti9 Ti 0.97531 0.78461 0.81792 1.00000
  Ti10 Ti 0.19070 0.21539 0.31792 1.00000
  Ti11 Ti 0.21539 0.19070 0.81792 1.00000
  Ti12 Ti 0.80930 0.02469 0.81792 1.00000
  Cl1 Cl 0.47477 0.39539 0.87912 1.00000
  Cl2 Cl 0.60461 0.52523 0.62088 1.00000
  Cl3 Cl 0.80392 0.02180 0.09596 1.00000
  Cl4 Cl 0.52523 0.92062 0.37912 1.00000
  Cl5 Cl 0.20728 0.41457 0.75000 1.00000
  Cl6 Cl 0.92062 0.39539 0.62088 1.00000
  Cl7 Cl 0.47477 0.07938 0.62088 1.00000
  Cl8 Cl 0.80392 0.78212 0.40404 1.00000
  Cl9 Cl 0.97820 0.19608 0.40404 1.00000
  Cl10 Cl 0.02180 0.21788 0.90404 1.00000
  Cl11 Cl 0.78212 0.97820 0.59596 1.00000
  Cl12 Cl 0.52523 0.60461 0.12088 1.00000
  Cl13 Cl 0.19608 0.97820 0.90404 1.00000
  Cl14 Cl 0.58543 0.79272 0.75000 1.00000
  Cl15 Cl 0.41457 0.20728 0.25000 1.00000
  Cl16 Cl 0.39539 0.47477 0.37912 1.00000
  Cl17 Cl 0.20728 0.79272 0.75000 1.00000
  Cl18 Cl 0.21788 0.02180 0.40404 1.00000
  Cl19 Cl 0.92062 0.52523 0.87912 1.00000
  Cl20 Cl 0.79272 0.20728 0.25000 1.00000
  Cl21 Cl 0.07938 0.60461 0.37912 1.00000
  Cl22 Cl 0.97820 0.78212 0.09596 1.00000
  Cl23 Cl 0.78212 0.80392 0.90404 1.00000
  Cl24 Cl 0.39539 0.92062 0.12088 1.00000
  Cl25 Cl 0.60461 0.07938 0.87912 1.00000
  Cl26 Cl 0.02180 0.80392 0.59596 1.00000
  Cl27 Cl 0.19608 0.21788 0.59596 1.00000
  Cl28 Cl 0.79272 0.58543 0.25000 1.00000
  Cl29 Cl 0.07938 0.47477 0.12088 1.00000
  Cl30 Cl 0.21788 0.19608 0.09596 1.00000
  O1 O 0.81471 0.18529 0.75000 1.00000
  O2 O 0.37058 0.18529 0.75000 1.00000
  O3 O 0.81471 0.62942 0.75000 1.00000
  O4 O 0.18529 0.37058 0.25000 1.00000
  O5 O 0.18529 0.81471 0.25000 1.00000
  O6 O 0.62942 0.81471 0.25000 1.00000

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