CsHo(TiCl3)6

Alexandria ALEX

Alex-ID: agm022286282 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula

CsHo(TiCl3)6

Alex-ID

agm022286282

Elements

Sites

Space group

R3 (#146)

Crystal system

trigonal

Volume

696.21

Å³

Cell a

10.2694

Cell b

10.2694

Cell c

10.2694

α angle

56.08

β angle

56.08

γ angle

56.08

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CsHo(TiCl3)6

1.00 · 3.8%

6.00 · 23.1%

18.00 · 69.2%

Energy & Stability

Energy above hull

0.0481

eV/atom

Formation energy

-2.0753

eV/atom

Corrected total energy

-129.3321

Raw total energy

-129.3321

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

8.2409

Total magnetisation

4.0334

μB

Additional Information

Prototype ID

ABC6D18_5_spg146

Decomposition

CsHo2Cl7 CsTi4Cl11 TiCl3 TiCl2

Computed at

2025-01-22 09:24:56

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: agm022286282).

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 agm022286282
data_agm022286282
_cell_length_a     10.26941
_cell_length_b     10.26941
_cell_length_c     10.26941
_cell_angle_alpha  56.07548
_cell_angle_beta   56.07548
_cell_angle_gamma  56.07548
_cell_volume       696.20776
_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 0.27345 0.27345 0.27345 1.00000
  Ho1 Ho 0.99946 0.99946 0.99946 1.00000
  Ti1 Ti 0.66489 0.39750 0.28782 1.00000
  Ti2 Ti 0.39750 0.28782 0.66489 1.00000
  Ti3 Ti 0.28782 0.66489 0.39750 1.00000
  Ti4 Ti 0.35293 0.59960 0.69715 1.00000
  Ti5 Ti 0.59960 0.69715 0.35293 1.00000
  Ti6 Ti 0.69715 0.35293 0.59960 1.00000
  Cl1 Cl 0.16429 0.71219 0.94989 1.00000
  Cl2 Cl 0.71219 0.94989 0.16429 1.00000
  Cl3 Cl 0.94989 0.16429 0.71219 1.00000
  Cl4 Cl 0.84168 0.28803 0.05173 1.00000
  Cl5 Cl 0.28803 0.05173 0.84168 1.00000
  Cl6 Cl 0.05173 0.84168 0.28803 1.00000
  Cl7 Cl 0.44885 0.56398 0.16853 1.00000
  Cl8 Cl 0.56398 0.16853 0.44885 1.00000
  Cl9 Cl 0.16853 0.44885 0.56398 1.00000
  Cl10 Cl 0.55259 0.43969 0.83285 1.00000
  Cl11 Cl 0.43969 0.83285 0.55259 1.00000
  Cl12 Cl 0.83285 0.55259 0.43969 1.00000
  Cl13 Cl 0.77587 0.61614 0.10991 1.00000
  Cl14 Cl 0.61614 0.10991 0.77587 1.00000
  Cl15 Cl 0.10991 0.77587 0.61614 1.00000
  Cl16 Cl 0.22179 0.38898 0.89197 1.00000
  Cl17 Cl 0.38898 0.89197 0.22179 1.00000
  Cl18 Cl 0.89197 0.22179 0.38898 1.00000

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