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KHfTl

Alexandria ALEX

Alex-ID: agm003085014 · Space group: Pm (#6)

Basic Information

Formula
KHfTl
Alex-ID
agm003085014
Elements
3
Sites
6
Space group
Pm (#6)
Crystal system
monoclinic
Volume
215.98
ų
Cell a
12.8033
Å
Cell b
4.9500
Å
Cell c
3.4086
Å
α angle
90.00
°
β angle
91.25
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KHfTl
Tl
2.00 · 33.3%
Hf
2.00 · 33.3%
K
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3029
eV/atom
Formation energy
0.2233
eV/atom
Corrected total energy
-25.5039
eV
Raw total energy
-25.5039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
4.2543
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_687_spg6

Decomposition

K8Tl11 K10Tl7 Hf

Computed at

2015-06-19 15:18:32

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: agm003085014).

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 agm003085014
data_agm003085014
_cell_length_a     12.80332
_cell_length_b     4.95000
_cell_length_c     3.40862
_cell_angle_alpha  90.00174
_cell_angle_beta   91.24820
_cell_angle_gamma  89.93585
_cell_volume       215.97500
_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
  Tl1 Tl 0.24383 0.05714 0.02982 1.00000
  Tl2 Tl 0.00951 0.05775 0.51048 1.00000
  Hf1 Hf 0.99855 0.55778 0.00979 1.00000
  Hf2 Hf 0.18420 0.55724 0.52529 1.00000
  K1 K 0.46151 0.55875 0.52431 1.00000
  K2 K 0.75486 0.05821 0.98849 1.00000
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