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CsTi2Sb2O7

Alexandria ALEX

Alex-ID: agm004589192 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
CsTi2Sb2O7
Alex-ID
agm004589192
Elements
4
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
260.11
ų
Cell a
5.9588
Å
Cell b
5.9588
Å
Cell c
9.1316
Å
α angle
70.96
°
β angle
70.96
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTi2Sb2O7
Cs
1.00 · 8.3%
Ti
2.00 · 16.7%
Sb
2.00 · 16.7%
O
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0798
eV/atom
Formation energy
-2.5552
eV/atom
Corrected total energy
-90.2607
eV
Raw total energy
-85.3447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5204
Total magnetisation
0.0462
μB

Additional Information

Prototype ID

AB2C2D7_12_spg155

Decomposition

Cs2Ti4O9 Sb2O3 Sb

Computed at

2022-06-26 03:30:31.011633

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: agm004589192).

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 agm004589192
data_agm004589192
_cell_length_a     5.95880
_cell_length_b     5.95880
_cell_length_c     9.13164
_cell_angle_alpha  70.95734
_cell_angle_beta   70.95734
_cell_angle_gamma  60.00000
_cell_volume       260.10959
_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 0.50000 0.50000 0.50000 1.00000
  Ti1 Ti 0.92795 0.92795 0.21614 1.00000
  Ti2 Ti 0.07205 0.07205 0.78386 1.00000
  Sb1 Sb 0.71490 0.71490 0.85529 1.00000
  Sb2 Sb 0.28510 0.28510 0.14471 1.00000
  O1 O 0.08061 0.07871 0.27656 1.00000
  O2 O 0.56412 0.08061 0.27656 1.00000
  O3 O 0.07871 0.56412 0.27656 1.00000
  O4 O 0.43588 0.92129 0.72344 1.00000
  O5 O 0.91939 0.43588 0.72344 1.00000
  O6 O 0.00000 0.00000 0.00000 1.00000
  O7 O 0.92129 0.91939 0.72344 1.00000
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