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Na2TiH4O5

Alexandria ALEX

Alex-ID: agm005221430 · Space group: Immm (#71)

Basic Information

Formula
Na2TiH4O5
Alex-ID
agm005221430
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
144.68
ų
Cell a
3.0485
Å
Cell b
4.1964
Å
Cell c
11.6031
Å
α angle
100.42
°
β angle
97.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2TiH4O5
Na
2.00 · 16.7%
Ti
1.00 · 8.3%
H
4.00 · 33.3%
O
5.00 · 41.7%

Energy & Stability

Energy above hull
0.2300
eV/atom
Formation energy
-1.8567
eV/atom
Corrected total energy
-70.5631
eV
Raw total energy
-67.0517
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
3.6245
Total magnetisation
0.2411
μB

Additional Information

Prototype ID

AB2C4D5_82_spg71

Decomposition

Na2TiO3 H2O

Computed at

2024-10-05 01:59:36

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: agm005221430).

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 agm005221430
data_agm005221430
_cell_length_a     3.04849
_cell_length_b     4.19639
_cell_length_c     11.60310
_cell_angle_alpha  100.41815
_cell_angle_beta   97.54851
_cell_angle_gamma  90.00000
_cell_volume       144.67964
_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
  Na1 Na 0.58280 0.58280 0.16559 1.00000
  Na2 Na 0.41720 0.41720 0.83441 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  H1 H 0.80441 0.11932 0.60881 1.00000
  H2 H 0.80441 0.48949 0.60881 1.00000
  H3 H 0.19559 0.51051 0.39119 1.00000
  H4 H 0.19559 0.88068 0.39119 1.00000
  O1 O 0.55674 0.05674 0.11348 1.00000
  O2 O 0.44326 0.94326 0.88652 1.00000
  O3 O 0.00000 0.50000 0.00000 1.00000
  O4 O 0.16946 0.66946 0.33892 1.00000
  O5 O 0.83054 0.33054 0.66108 1.00000
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