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KTi(Ni2H3)2

Alexandria ALEX

Alex-ID: agm006941334 · Space group: P6/mmm (#191)

Basic Information

Formula
KTi(Ni2H3)2
Alex-ID
agm006941334
Elements
4
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
125.43
ų
Cell a
4.3153
Å
Cell b
4.3153
Å
Cell c
7.7778
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTi(Ni2H3)2
K
1.00 · 8.3%
Ti
1.00 · 8.3%
Ni
4.00 · 33.3%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1507
eV/atom
Formation energy
-0.1594
eV/atom
Corrected total energy
-53.4837
eV
Raw total energy
-53.4837
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9109
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D6_5_spg191

Decomposition

TiNiH3 K(NiH2)4 K2NiH6 TiNi3

Computed at

2024-01-28 01:08:59.129782

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: agm006941334).

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 agm006941334
data_agm006941334
_cell_length_a     4.31527
_cell_length_b     4.31527
_cell_length_c     7.77775
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       125.42994
_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 0.00000 0.00000 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.66667 0.33333 0.15020 1.00000
  Ni2 Ni 0.33333 0.66667 0.15020 1.00000
  Ni3 Ni 0.33333 0.66667 0.84980 1.00000
  Ni4 Ni 0.66667 0.33333 0.84980 1.00000
  H1 H 0.50000 0.50000 0.27821 1.00000
  H2 H 0.50000 0.50000 0.72179 1.00000
  H3 H 0.50000 0.00000 0.27821 1.00000
  H4 H 0.00000 0.50000 0.27821 1.00000
  H5 H 0.50000 0.00000 0.72179 1.00000
  H6 H 0.00000 0.50000 0.72179 1.00000
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