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Cs4TiO4

Alexandria ALEX

Alex-ID: agm014288010 · Space group: Fddd (#70)

Basic Information

Formula
Cs4TiO4
Alex-ID
agm014288010
Elements
3
Sites
18
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
467.31
ų
Cell a
11.6927
Å
Cell b
10.3324
Å
Cell c
7.5439
Å
α angle
80.05
°
β angle
60.50
°
γ angle
39.45
°

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
0.0000
eV/atom
Formation energy
-2.3152
eV/atom
Corrected total energy
-103.9797
eV
Raw total energy
-98.3614
eV

Electronic Structure

Indirect band gap
2.7788
eV
Direct band gap
2.9131
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0019
μB

Additional Information

Prototype ID

AB4C4_13_spg2

Decomposition

Cs4TiO4

Computed at

2024-12-31 23:43:16

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: agm014288010).

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 agm014288010
data_agm014288010
_cell_length_a     11.69275
_cell_length_b     10.33241
_cell_length_c     7.54386
_cell_angle_alpha  80.04559
_cell_angle_beta   60.50017
_cell_angle_gamma  39.45424
_cell_volume       467.31416
_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 0.30831 0.30831 0.69169 1.00000
  Cs2 Cs 0.89838 0.89838 0.10162 1.00000
  Cs3 Cs 0.55831 0.55831 0.94169 1.00000
  Cs4 Cs 0.35162 0.35162 0.14838 1.00000
  Cs5 Cs 0.14838 0.14838 0.35162 1.00000
  Cs6 Cs 0.94169 0.94169 0.55831 1.00000
  Cs7 Cs 0.10162 0.10162 0.89838 1.00000
  Cs8 Cs 0.69169 0.69169 0.30831 1.00000
  Ti1 Ti 0.75000 0.75000 0.75000 1.00000
  Ti2 Ti 0.50000 0.50000 0.50000 1.00000
  O1 O 0.91955 0.46896 0.74548 1.00000
  O2 O 0.74548 0.86602 0.91955 1.00000
  O3 O 0.38398 0.50452 0.78104 1.00000
  O4 O 0.50452 0.38398 0.33045 1.00000
  O5 O 0.78104 0.33045 0.38398 1.00000
  O6 O 0.33045 0.78104 0.50452 1.00000
  O7 O 0.46896 0.91955 0.86602 1.00000
  O8 O 0.86602 0.74548 0.46896 1.00000
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