Rb3TiH8(Cl3O2)2

Alexandria ALEX

Alex-ID: agm006309366 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula

Rb3TiH8(Cl3O2)2

Alex-ID

agm006309366

Elements

Sites

Space group

Immm (#71)

Crystal system

orthorhombic

Volume

435.46

Å³

Cell a

10.0116

Cell b

10.0116

Cell c

10.0116

α angle

144.33

β angle

131.22

γ angle

61.88

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb3TiH8(Cl3O2)2

3.00 · 13.6%

1.00 · 4.5%

8.00 · 36.4%

6.00 · 27.3%

4.00 · 18.2%

Energy & Stability

Energy above hull

0.0151

eV/atom

Formation energy

-1.7493

eV/atom

Corrected total energy

-102.5563

Raw total energy

-99.7471

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0010

DOS at Fermi level

7.0437

Total magnetisation

1.0000

μB

Additional Information

Prototype ID

AB3C4D6E8_0_spg71

Decomposition

Rb2TiCl6 RbH4Cl TiO2 H2O RbCl

Computed at

2024-02-22 00:30:49

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: agm006309366).

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 agm006309366
data_agm006309366
_cell_length_a     10.01165
_cell_length_b     10.01165
_cell_length_c     10.01165
_cell_angle_alpha  144.32660
_cell_angle_beta   131.22171
_cell_angle_gamma  61.87941
_cell_volume       435.46095
_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
  Rb1 Rb 0.50000 0.00000 0.50000 1.00000
  Rb2 Rb 0.31092 0.31092 0.00000 1.00000
  Rb3 Rb 0.68908 0.68908 0.00000 1.00000
  Ti1 Ti 0.00000 0.50000 0.50000 1.00000
  H1 H 0.20617 0.91575 0.90529 1.00000
  H2 H 0.79383 0.69912 0.70957 1.00000
  H3 H 0.98954 0.08425 0.29043 1.00000
  H4 H 0.01046 0.30088 0.09471 1.00000
  H5 H 0.01046 0.91575 0.70957 1.00000
  H6 H 0.98954 0.69912 0.90529 1.00000
  H7 H 0.79383 0.08425 0.09471 1.00000
  H8 H 0.20617 0.30088 0.29043 1.00000
  Cl1 Cl 0.10652 0.83961 0.26691 1.00000
  Cl2 Cl 0.89348 0.16039 0.73309 1.00000
  Cl3 Cl 0.42730 0.16039 0.26691 1.00000
  Cl4 Cl 0.57270 0.83961 0.73309 1.00000
  Cl5 Cl 0.29079 0.50000 0.79079 1.00000
  Cl6 Cl 0.70921 0.50000 0.20921 1.00000
  O1 O 0.08600 0.81965 0.73366 1.00000
  O2 O 0.91400 0.64766 0.73366 1.00000
  O3 O 0.91400 0.18035 0.26634 1.00000
  O4 O 0.08600 0.35234 0.26634 1.00000

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