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Cs4TiO4

Alexandria ALEX

Alex-ID: agm059795535 · Space group: P-1 (#2)

Basic Information

Formula
Cs4TiO4
Alex-ID
agm059795535
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
478.91
ų
Cell a
6.8778
Å
Cell b
7.3298
Å
Cell c
10.1064
Å
α angle
76.96
°
β angle
82.56
°
γ angle
75.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4TiO4
Cs
8.00 · 44.4%
Ti
2.00 · 11.1%
O
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-2.3115
eV/atom
Corrected total energy
-103.9132
eV
Raw total energy
-98.2949
eV

Electronic Structure

Indirect band gap
2.4912
eV
Direct band gap
2.5640
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_109_spg2

Decomposition

Cs4TiO4

Computed at

2024-10-01 15:30:07.876473

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: agm059795535).

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 agm059795535
data_agm059795535
_cell_length_a     6.87783
_cell_length_b     7.32980
_cell_length_c     10.10642
_cell_angle_alpha  76.96428
_cell_angle_beta   82.56456
_cell_angle_gamma  75.39904
_cell_volume       478.91124
_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 0.75694 0.02560 0.38550 1.00000
  Cs2 Cs 0.24306 0.97440 0.61450 1.00000
  Cs3 Cs 0.77679 0.55004 0.15495 1.00000
  Cs4 Cs 0.22321 0.44996 0.84505 1.00000
  Cs5 Cs 0.27944 0.82653 0.02391 1.00000
  Cs6 Cs 0.72056 0.17347 0.97609 1.00000
  Cs7 Cs 0.25488 0.57611 0.41114 1.00000
  Cs8 Cs 0.74512 0.42389 0.58886 1.00000
  Ti1 Ti 0.24108 0.19342 0.23859 1.00000
  Ti2 Ti 0.75892 0.80658 0.76141 1.00000
  O1 O 0.06037 0.28341 0.37579 1.00000
  O2 O 0.93963 0.71659 0.62421 1.00000
  O3 O 0.62053 0.05761 0.70042 1.00000
  O4 O 0.37947 0.94239 0.29958 1.00000
  O5 O 0.42031 0.35220 0.19199 1.00000
  O6 O 0.57969 0.64780 0.80801 1.00000
  O7 O 0.09574 0.20584 0.09320 1.00000
  O8 O 0.90426 0.79416 0.90680 1.00000
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