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K2(TiH3)3

Alexandria ALEX

Alex-ID: agm006190864 · Space group: Cm (#8)

Basic Information

Formula
K2(TiH3)3
Alex-ID
agm006190864
Elements
3
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
149.83
ų
Cell a
2.9642
Å
Cell b
7.9918
Å
Cell c
6.5674
Å
α angle
78.70
°
β angle
90.01
°
γ angle
100.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2(TiH3)3
K
2.00 · 14.3%
Ti
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.2073
eV/atom
Formation energy
-0.2516
eV/atom
Corrected total energy
-58.5691
eV
Raw total energy
-58.5691
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
4.8926
Total magnetisation
0.1080
μB

Additional Information

Prototype ID

A2B3C9_937_spg8

Decomposition

KH7 TiH2 KH

Computed at

2024-02-06 15:24:08

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: agm006190864).

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 agm006190864
data_agm006190864
_cell_length_a     2.96418
_cell_length_b     7.99182
_cell_length_c     6.56739
_cell_angle_alpha  78.69900
_cell_angle_beta   90.00954
_cell_angle_gamma  100.64968
_cell_volume       149.82695
_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
  K1 K 0.35360 0.77778 0.56260 1.00000
  K2 K 0.56351 0.19914 0.46139 1.00000
  Ti1 Ti 0.28059 0.63195 0.08760 1.00000
  Ti2 Ti 0.94292 0.95670 0.02351 1.00000
  Ti3 Ti 0.63645 0.34541 0.92290 1.00000
  H1 H 0.82979 0.73008 0.22845 1.00000
  H2 H 0.96005 0.99157 0.29833 1.00000
  H3 H 0.51408 0.09959 0.93210 1.00000
  H4 H 0.96188 0.99482 0.73190 1.00000
  H5 H 0.83630 0.74350 0.91957 1.00000
  H6 H 0.07841 0.22872 0.07480 1.00000
  H7 H 0.12523 0.32322 0.73520 1.00000
  H8 H 0.21886 0.51024 0.87468 1.00000
  H9 H 0.69834 0.46727 0.14696 1.00000
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