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K2DyTa6(Cl5O)3

Alexandria ALEX

Alex-ID: agm010879895 · Space group: P-31c (#163)

Alexandria Database API

Basic Information

Formula
K2DyTa6(Cl5O)3
Alex-ID
agm010879895
Elements
5
Sites
54
Space group
P-31c (#163)
Crystal system
trigonal
Volume
1,258.57
ų
Cell a
9.1093
Å
Cell b
9.1093
Å
Cell c
17.5135
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2DyTa6(Cl5O)3
K
4.00 · 7.4%
Dy
2.00 · 3.7%
Ta
12.00 · 22.2%
Cl
30.00 · 55.6%
O
6.00 · 11.1%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
-2.1525
eV/atom
Corrected total energy
-339.4489
eV
Raw total energy
-335.2352
eV

Electronic Structure

Indirect band gap
1.2952
eV
Direct band gap
1.3174
eV
DOS at Fermi level
-0.0202
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3D6E15_0_spg15

Decomposition

KDyTa6Cl18 Dy3Ta17O47 K2Ta3Cl9 KDy2Cl7 Ta

Computed at

2024-09-13 12:48:46.628778

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: agm010879895).

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 agm010879895
data_agm010879895
_cell_length_a     9.10934
_cell_length_b     9.10934
_cell_length_c     17.51347
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1258.56918
_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 0.33333 0.66667 0.97357 1.00000
  K2 K 0.66667 0.33333 0.02643 1.00000
  K3 K 0.33333 0.66667 0.52643 1.00000
  K4 K 0.66667 0.33333 0.47357 1.00000
  Dy1 Dy 0.33333 0.66667 0.25000 1.00000
  Dy2 Dy 0.66667 0.33333 0.75000 1.00000
  Ta1 Ta 0.80429 0.81921 0.18389 1.00000
  Ta2 Ta 0.01493 0.19571 0.18389 1.00000
  Ta3 Ta 0.19571 0.01493 0.68389 1.00000
  Ta4 Ta 0.01493 0.81921 0.31611 1.00000
  Ta5 Ta 0.98507 0.18079 0.68389 1.00000
  Ta6 Ta 0.81921 0.80429 0.68389 1.00000
  Ta7 Ta 0.80429 0.98507 0.31611 1.00000
  Ta8 Ta 0.18079 0.98507 0.18389 1.00000
  Ta9 Ta 0.98507 0.80429 0.81611 1.00000
  Ta10 Ta 0.18079 0.19571 0.31611 1.00000
  Ta11 Ta 0.19571 0.18079 0.81611 1.00000
  Ta12 Ta 0.81921 0.01493 0.81611 1.00000
  Cl1 Cl 0.46842 0.39996 0.88555 1.00000
  Cl2 Cl 0.60004 0.53158 0.61445 1.00000
  Cl3 Cl 0.79561 0.01678 0.08880 1.00000
  Cl4 Cl 0.53158 0.93155 0.38555 1.00000
  Cl5 Cl 0.21365 0.42730 0.75000 1.00000
  Cl6 Cl 0.93155 0.39996 0.61445 1.00000
  Cl7 Cl 0.46842 0.06845 0.61445 1.00000
  Cl8 Cl 0.79561 0.77883 0.41120 1.00000
  Cl9 Cl 0.98322 0.20439 0.41120 1.00000
  Cl10 Cl 0.01678 0.22117 0.91120 1.00000
  Cl11 Cl 0.77883 0.98322 0.58880 1.00000
  Cl12 Cl 0.53158 0.60004 0.11445 1.00000
  Cl13 Cl 0.20439 0.98322 0.91120 1.00000
  Cl14 Cl 0.57270 0.78635 0.75000 1.00000
  Cl15 Cl 0.42730 0.21365 0.25000 1.00000
  Cl16 Cl 0.39996 0.46842 0.38555 1.00000
  Cl17 Cl 0.21365 0.78635 0.75000 1.00000
  Cl18 Cl 0.22117 0.01678 0.41120 1.00000
  Cl19 Cl 0.93155 0.53158 0.88555 1.00000
  Cl20 Cl 0.78635 0.21365 0.25000 1.00000
  Cl21 Cl 0.06845 0.60004 0.38555 1.00000
  Cl22 Cl 0.98322 0.77883 0.08880 1.00000
  Cl23 Cl 0.77883 0.79561 0.91120 1.00000
  Cl24 Cl 0.39996 0.93155 0.11445 1.00000
  Cl25 Cl 0.60004 0.06845 0.88555 1.00000
  Cl26 Cl 0.01678 0.79561 0.58880 1.00000
  Cl27 Cl 0.20439 0.22117 0.58880 1.00000
  Cl28 Cl 0.78635 0.57270 0.25000 1.00000
  Cl29 Cl 0.06845 0.46842 0.11445 1.00000
  Cl30 Cl 0.22117 0.20439 0.08880 1.00000
  O1 O 0.81003 0.18997 0.75000 1.00000
  O2 O 0.37994 0.18997 0.75000 1.00000
  O3 O 0.81003 0.62006 0.75000 1.00000
  O4 O 0.18997 0.37994 0.25000 1.00000
  O5 O 0.18997 0.81003 0.25000 1.00000
  O6 O 0.62006 0.81003 0.25000 1.00000
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