Navigation

HEAS Data Platform · Materials Science Database

Ti4H2O

Alexandria ALEX

Alex-ID: agm005882372 · Space group: Pbam (#55)

Basic Information

Formula
Ti4H2O
Alex-ID
agm005882372
Elements
3
Sites
14
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
148.51
ų
Cell a
2.9226
Å
Cell b
4.7903
Å
Cell c
10.6081
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4H2O
Ti
8.00 · 57.1%
H
4.00 · 28.6%
O
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0559
eV/atom
Formation energy
-1.0923
eV/atom
Corrected total energy
-101.3263
eV
Raw total energy
-99.9218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0315
eV
DOS at Fermi level
10.0992
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_364_spg55

Decomposition

Ti3O TiH2

Computed at

2023-07-10 07:51:24.362758

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: agm005882372).

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 agm005882372
data_agm005882372
_cell_length_a     2.92260
_cell_length_b     4.79027
_cell_length_c     10.60813
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       148.51450
_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
  Ti1 Ti 0.00000 0.75936 0.83239 1.00000
  Ti2 Ti 0.00000 0.25936 0.66761 1.00000
  Ti3 Ti 0.50000 0.73341 0.07323 1.00000
  Ti4 Ti 0.50000 0.23341 0.42677 1.00000
  Ti5 Ti 0.50000 0.76659 0.57323 1.00000
  Ti6 Ti 0.50000 0.26659 0.92677 1.00000
  Ti7 Ti 0.00000 0.74064 0.33239 1.00000
  Ti8 Ti 0.00000 0.24064 0.16761 1.00000
  H1 H 0.50000 0.99064 0.25203 1.00000
  H2 H 0.50000 0.50936 0.75203 1.00000
  H3 H 0.50000 0.49064 0.24797 1.00000
  H4 H 0.50000 0.00936 0.74797 1.00000
  O1 O 0.00000 0.50000 0.50000 1.00000
  O2 O 0.00000 0.00000 0.00000 1.00000
Get direct link