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CsTiHO3

Alexandria ALEX

Alex-ID: agm078540322 · Space group: Pc (#7)

Alexandria Database API

Basic Information

Formula
CsTiHO3
Alex-ID
agm078540322
Elements
4
Sites
12
Space group
Pc (#7)
Crystal system
monoclinic
Volume
226.25
ų
Cell a
5.7554
Å
Cell b
6.2969
Å
Cell c
6.2600
Å
α angle
90.00
°
β angle
85.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTiHO3
Cs
2.00 · 16.7%
Ti
2.00 · 16.7%
H
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0188
eV/atom
Formation energy
-2.6079
eV/atom
Corrected total energy
-85.0259
eV
Raw total energy
-80.8122
eV

Electronic Structure

Indirect band gap
4.1132
eV
Direct band gap
4.1132
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_1341_spg7

Decomposition

Cs2Ti4O9 CsH7O4 Cs2Ti2O5

Computed at

2025-01-09 16:05:18

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: agm078540322).

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 agm078540322
data_agm078540322
_cell_length_a     5.75544
_cell_length_b     6.29691
_cell_length_c     6.25998
_cell_angle_alpha  90.00000
_cell_angle_beta   85.74779
_cell_angle_gamma  90.00000
_cell_volume       226.24663
_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 0.03076 0.26288 0.08161 1.00000
  Cs2 Cs 0.53076 0.73712 0.08161 1.00000
  Ti1 Ti 0.52157 0.15357 0.54453 1.00000
  Ti2 Ti 0.02157 0.84643 0.54453 1.00000
  H1 H 0.82038 0.50715 0.67118 1.00000
  H2 H 0.32038 0.49285 0.67118 1.00000
  O1 O 0.43553 0.39291 0.71936 1.00000
  O2 O 0.32080 0.92439 0.60918 1.00000
  O3 O 0.82080 0.07561 0.60918 1.00000
  O4 O 0.93553 0.60709 0.71936 1.00000
  O5 O 0.01521 0.78118 0.27788 1.00000
  O6 O 0.51521 0.21882 0.27788 1.00000
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