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KTaH6

Alexandria ALEX

Alex-ID: agm076286779 · Space group: Pm (#6)

Basic Information

Formula
KTaH6
Alex-ID
agm076286779
Elements
3
Sites
8
Space group
Pm (#6)
Crystal system
monoclinic
Volume
70.04
ų
Cell a
3.2793
Å
Cell b
3.5282
Å
Cell c
6.0535
Å
α angle
90.01
°
β angle
89.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTaH6
K
1.00 · 12.5%
Ta
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1190
eV/atom
Formation energy
-0.1631
eV/atom
Corrected total energy
-33.6976
eV
Raw total energy
-33.6976
eV

Electronic Structure

Indirect band gap
0.4863
eV
Direct band gap
1.1242
eV
DOS at Fermi level
-0.0512
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1177_spg12

Decomposition

KTaH6

Computed at

2025-06-26 01:25:56

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: agm076286779).

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 agm076286779
data_agm076286779
_cell_length_a     3.27932
_cell_length_b     3.52820
_cell_length_c     6.05347
_cell_angle_alpha  90.00580
_cell_angle_beta   89.76850
_cell_angle_gamma  90.00311
_cell_volume       70.03866
_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 0.20608 0.78142 0.42379 1.00000
  Ta1 Ta 0.71800 0.28105 0.94455 1.00000
  H1 H 0.16392 0.02749 0.02666 1.00000
  H2 H 0.70176 0.78134 0.76531 1.00000
  H3 H 0.73657 0.28120 0.24263 1.00000
  H4 H 0.16389 0.53463 0.02684 1.00000
  H5 H 0.63579 0.78138 0.07673 1.00000
  H6 H 0.17397 0.28144 0.74351 1.00000
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