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HEAS Data Platform · Materials Science Database

K2TlNiH6

Alexandria ALEX

Alex-ID: agm098129462 · Space group: P1 (#1)

Basic Information

Formula
K2TlNiH6
Alex-ID
agm098129462
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
159.10
ų
Cell a
4.8996
Å
Cell b
6.5256
Å
Cell c
7.7070
Å
α angle
55.28
°
β angle
52.13
°
γ angle
65.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2TlNiH6
K
2.00 · 20.0%
Tl
1.00 · 10.0%
Ni
1.00 · 10.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2080
eV/atom
Formation energy
-0.0557
eV/atom
Corrected total energy
-30.3497
eV
Raw total energy
-30.3497
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5899
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_606_spg71

Decomposition

K2NiH6 Tl

Computed at

2025-04-29 23:24:19

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: agm098129462).

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 agm098129462
data_agm098129462
_cell_length_a     4.89964
_cell_length_b     6.52560
_cell_length_c     7.70696
_cell_angle_alpha  55.27810
_cell_angle_beta   52.13463
_cell_angle_gamma  65.52585
_cell_volume       159.09667
_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 0.64708 0.17545 0.98959 1.00000
  K2 K 0.69358 0.50924 0.28967 1.00000
  Tl1 Tl 0.80072 0.83672 0.52075 1.00000
  Ni1 Ni 0.15842 0.84468 0.66473 1.00000
  H1 H 0.27239 0.32816 0.77254 1.00000
  H2 H 0.76237 0.82152 0.84379 1.00000
  H3 H 0.05239 0.36811 0.51317 1.00000
  H4 H 0.23085 0.78118 0.86115 1.00000
  H5 H 0.11718 0.21973 0.52899 1.00000
  H6 H 0.34396 0.19415 0.77881 1.00000
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