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KTi(H3Os)2

Alexandria ALEX

Alex-ID: agm007706845 · Space group: C2/c (#15)

Basic Information

Formula
KTi(H3Os)2
Alex-ID
agm007706845
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
236.57
ų
Cell a
7.4517
Å
Cell b
7.4517
Å
Cell c
4.4930
Å
α angle
88.48
°
β angle
88.48
°
γ angle
108.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTi(H3Os)2
K
2.00 · 10.0%
Ti
2.00 · 10.0%
H
12.00 · 60.0%
Os
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2929
eV/atom
Formation energy
-0.0477
eV/atom
Corrected total energy
-102.7434
eV
Raw total energy
-102.7434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0442
eV
DOS at Fermi level
6.8463
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_421_spg15

Decomposition

K2H7Os TiH2 Os H2

Computed at

2024-03-15 21:53:42.102688

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: agm007706845).

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 agm007706845
data_agm007706845
_cell_length_a     7.45166
_cell_length_b     7.45166
_cell_length_c     4.49303
_cell_angle_alpha  88.47987
_cell_angle_beta   88.47987
_cell_angle_gamma  108.33689
_cell_volume       236.57417
_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 0.36071 0.63929 0.25000 1.00000
  K2 K 0.63929 0.36071 0.75000 1.00000
  Ti1 Ti 0.91046 0.08954 0.25000 1.00000
  Ti2 Ti 0.08954 0.91046 0.75000 1.00000
  H1 H 0.34450 0.98872 0.52850 1.00000
  H2 H 0.01128 0.65550 0.97150 1.00000
  H3 H 0.65550 0.01128 0.47150 1.00000
  H4 H 0.98872 0.34450 0.02850 1.00000
  H5 H 0.24056 0.28352 0.41465 1.00000
  H6 H 0.71648 0.75944 0.08535 1.00000
  H7 H 0.75944 0.71648 0.58535 1.00000
  H8 H 0.28352 0.24056 0.91465 1.00000
  H9 H 0.46672 0.24027 0.26732 1.00000
  H10 H 0.75973 0.53328 0.23268 1.00000
  H11 H 0.53328 0.75973 0.73268 1.00000
  H12 H 0.24027 0.46672 0.76732 1.00000
  Os1 Os 0.07959 0.25154 0.74986 1.00000
  Os2 Os 0.74846 0.92041 0.75014 1.00000
  Os3 Os 0.92041 0.74846 0.25014 1.00000
  Os4 Os 0.25154 0.07959 0.24986 1.00000
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