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K4TiH6

Alexandria ALEX

Alex-ID: agm007336835 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
K4TiH6
Alex-ID
agm007336835
Elements
3
Sites
22
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
417.39
ų
Cell a
7.2345
Å
Cell b
7.2345
Å
Cell c
10.0479
Å
α angle
70.32
°
β angle
70.32
°
γ angle
59.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4TiH6
K
8.00 · 36.4%
Ti
2.00 · 9.1%
H
12.00 · 54.5%

Energy & Stability

Energy above hull
0.1581
eV/atom
Formation energy
-0.1955
eV/atom
Corrected total energy
-67.7849
eV
Raw total energy
-67.7849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0321
eV
DOS at Fermi level
13.7506
Total magnetisation
4.0091
μB

Additional Information

Prototype ID

AB4C6_232_spg9

Decomposition

TiH2 KH

Computed at

2024-02-08 10:54:20

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: agm007336835).

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 agm007336835
data_agm007336835
_cell_length_a     7.23454
_cell_length_b     7.23454
_cell_length_c     10.04786
_cell_angle_alpha  70.31852
_cell_angle_beta   70.31852
_cell_angle_gamma  59.43585
_cell_volume       417.38783
_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 0.90262 0.60111 0.17091 1.00000
  K2 K 0.60111 0.90262 0.67091 1.00000
  K3 K 0.50000 0.50000 0.00000 1.00000
  K4 K 0.50000 0.50000 0.50000 1.00000
  K5 K 0.04154 0.95846 0.25000 1.00000
  K6 K 0.95846 0.04154 0.75000 1.00000
  K7 K 0.39889 0.09738 0.32909 1.00000
  K8 K 0.09738 0.39889 0.82909 1.00000
  Ti1 Ti 0.50000 0.00000 0.00000 1.00000
  Ti2 Ti 0.00000 0.50000 0.50000 1.00000
  H1 H 0.24598 0.24688 0.58046 1.00000
  H2 H 0.24688 0.24598 0.08046 1.00000
  H3 H 0.47435 0.79870 0.18586 1.00000
  H4 H 0.79870 0.47435 0.68586 1.00000
  H5 H 0.70144 0.05351 0.06245 1.00000
  H6 H 0.05351 0.70144 0.56245 1.00000
  H7 H 0.94649 0.29856 0.43755 1.00000
  H8 H 0.29856 0.94649 0.93755 1.00000
  H9 H 0.52565 0.20130 0.81414 1.00000
  H10 H 0.20130 0.52565 0.31414 1.00000
  H11 H 0.75402 0.75312 0.41954 1.00000
  H12 H 0.75312 0.75402 0.91954 1.00000
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