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KTlH6Ir

Alexandria ALEX

Alex-ID: agm005098697 · Space group: P312 (#149)

Basic Information

Formula
KTlH6Ir
Alex-ID
agm005098697
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
136.39
ų
Cell a
5.3332
Å
Cell b
5.3339
Å
Cell c
5.5401
Å
α angle
90.03
°
β angle
89.98
°
γ angle
59.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTlH6Ir
K
1.00 · 11.1%
Tl
1.00 · 11.1%
H
6.00 · 66.7%
Ir
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1275
eV/atom
Formation energy
-0.1314
eV/atom
Corrected total energy
-32.9508
eV
Raw total energy
-32.9508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0820
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

TlH3 K2H7Ir Ir Tl

Computed at

2022-12-15 13:33:57.228253

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: agm005098697).

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 agm005098697
data_agm005098697
_cell_length_a     5.33315
_cell_length_b     5.33392
_cell_length_c     5.54012
_cell_angle_alpha  90.02756
_cell_angle_beta   89.98492
_cell_angle_gamma  59.93564
_cell_volume       136.39499
_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 0.00020 0.00015 0.99999 1.00000
  Tl1 Tl 0.66642 0.66656 0.49997 1.00000
  H1 H 0.13723 0.26053 0.31169 1.00000
  H2 H 0.26041 0.13737 0.68824 1.00000
  H3 H 0.60290 0.25988 0.68814 1.00000
  H4 H 0.13679 0.60251 0.68869 1.00000
  H5 H 0.25980 0.60284 0.31190 1.00000
  H6 H 0.60259 0.13682 0.31128 1.00000
  Ir1 Ir 0.33343 0.33339 0.50001 1.00000
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