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Rb2TiCrO5

Alexandria ALEX

Alex-ID: agm005149760 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Rb2TiCrO5
Alex-ID
agm005149760
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
307.26
ų
Cell a
3.2025
Å
Cell b
8.0087
Å
Cell c
12.2270
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2TiCrO5
Rb
4.00 · 22.2%
Ti
2.00 · 11.1%
Cr
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2037
eV/atom
Formation energy
-2.3951
eV/atom
Corrected total energy
-131.6009
eV
Raw total energy
-120.5520
eV

Electronic Structure

Indirect band gap
1.0831
eV
Direct band gap
1.1192
eV
DOS at Fermi level
-0.0432
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

Rb2CrO4 Rb2Ti2O5 Rb2TiO3 Cr2O3

Computed at

2023-01-17 18:14:03.680334

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: agm005149760).

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 agm005149760
data_agm005149760
_cell_length_a     3.20249
_cell_length_b     8.00875
_cell_length_c     12.22695
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.53327
_cell_volume       307.26387
_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 0.85991 0.71982 0.80239 1.00000
  Rb2 Rb 0.10601 0.21202 0.66899 1.00000
  Rb3 Rb 0.14009 0.28018 0.30239 1.00000
  Rb4 Rb 0.89399 0.78798 0.16899 1.00000
  Ti1 Ti 0.56542 0.13084 0.94606 1.00000
  Ti2 Ti 0.43458 0.86916 0.44606 1.00000
  Cr1 Cr 0.78083 0.56166 0.52573 1.00000
  Cr2 Cr 0.21917 0.43834 0.02573 1.00000
  O1 O 0.32559 0.65118 0.99534 1.00000
  O2 O 0.68237 0.36473 0.91810 1.00000
  O3 O 0.51233 0.02466 0.82238 1.00000
  O4 O 0.28769 0.57538 0.61989 1.00000
  O5 O 0.95053 0.90106 0.52509 1.00000
  O6 O 0.67441 0.34882 0.49534 1.00000
  O7 O 0.31763 0.63527 0.41810 1.00000
  O8 O 0.48767 0.97534 0.32238 1.00000
  O9 O 0.71231 0.42462 0.11989 1.00000
  O10 O 0.04947 0.09894 0.02509 1.00000
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