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Rb2BaTiCl8

Alexandria ALEX

Alex-ID: agm004899045 · Space group: P2/m (#10)

Basic Information

Formula
Rb2BaTiCl8
Alex-ID
agm004899045
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
413.67
ų
Cell a
5.9992
Å
Cell b
7.7459
Å
Cell c
9.0937
Å
α angle
89.99
°
β angle
89.93
°
γ angle
101.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2BaTiCl8
Rb
2.00 · 16.7%
Ba
1.00 · 8.3%
Ti
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1074
eV/atom
Formation energy
-2.2818
eV/atom
Corrected total energy
-49.1655
eV
Raw total energy
-49.1655
eV

Electronic Structure

Indirect band gap
1.5463
eV
Direct band gap
1.5515
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_299_spg10

Decomposition

Rb2TiCl6 BaCl2

Computed at

2022-12-20 22:15:14.903057

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: agm004899045).

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 agm004899045
data_agm004899045
_cell_length_a     5.99918
_cell_length_b     7.74587
_cell_length_c     9.09367
_cell_angle_alpha  89.99305
_cell_angle_beta   89.93261
_cell_angle_gamma  101.78229
_cell_volume       413.66880
_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 0.49632 0.49967 0.76397 1.00000
  Rb2 Rb 0.50368 0.50033 0.23603 1.00000
  Ba1 Ba 0.00000 0.00000 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.09168 0.80947 0.18918 1.00000
  Cl2 Cl 0.63364 0.83306 0.99944 1.00000
  Cl3 Cl 0.90684 0.18959 0.18930 1.00000
  Cl4 Cl 0.90832 0.19053 0.81082 1.00000
  Cl5 Cl 0.36636 0.16694 0.00056 1.00000
  Cl6 Cl 0.09316 0.81041 0.81070 1.00000
  Cl7 Cl 0.52993 0.76627 0.49991 1.00000
  Cl8 Cl 0.47007 0.23373 0.50009 1.00000
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