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K2(TaH3)3

Alexandria ALEX

Alex-ID: agm006198101 · Space group: P1 (#1)

Basic Information

Formula
K2(TaH3)3
Alex-ID
agm006198101
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
172.78
ų
Cell a
4.8299
Å
Cell b
5.1453
Å
Cell c
9.3125
Å
α angle
106.94
°
β angle
104.13
°
γ angle
118.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2(TaH3)3
K
2.00 · 14.3%
Ta
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0476
eV/atom
Formation energy
-0.2250
eV/atom
Corrected total energy
-70.0697
eV
Raw total energy
-70.0697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3706
eV
DOS at Fermi level
2.5552
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_653_spg1

Decomposition

K3TaH8 KTaH6 TaH

Computed at

2024-02-02 02:42:03

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: agm006198101).

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 agm006198101
data_agm006198101
_cell_length_a     4.82992
_cell_length_b     5.14527
_cell_length_c     9.31253
_cell_angle_alpha  106.94125
_cell_angle_beta   104.13057
_cell_angle_gamma  118.65230
_cell_volume       172.77557
_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 0.06425 0.27979 0.64063 1.00000
  K2 K 0.08933 0.63287 0.36461 1.00000
  Ta1 Ta 0.48608 0.71098 0.09482 1.00000
  Ta2 Ta 0.06824 0.96093 0.00936 1.00000
  Ta3 Ta 0.65970 0.20735 0.91998 1.00000
  H1 H 0.65517 0.82119 0.32122 1.00000
  H2 H 0.98909 0.05507 0.20785 1.00000
  H3 H 0.54493 0.36972 0.10030 1.00000
  H4 H 0.15874 0.87123 0.80988 1.00000
  H5 H 0.71235 0.87339 0.80893 1.00000
  H6 H 0.43616 0.04471 0.20772 1.00000
  H7 H 0.49173 0.08030 0.69145 1.00000
  H8 H 0.05269 0.54505 0.91026 1.00000
  H9 H 0.59154 0.54742 0.91299 1.00000
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