KAl6Sb7(SeCl3)8

Alexandria ALEX

Alex-ID: agm011102197 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

KAl6Sb7(SeCl3)8

Alex-ID

agm011102197

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,505.79

Å³

Cell a

11.3899

Cell b

13.0378

Cell c

13.0504

α angle

111.21

β angle

112.87

γ angle

103.04

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KAl6Sb7(SeCl3)8

1.00 · 2.2%

6.00 · 13.0%

7.00 · 15.2%

8.00 · 17.4%

24.00 · 52.2%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.4215

eV/atom

Corrected total energy

-175.8404

Raw total energy

-175.8404

Electronic Structure

Indirect band gap

1.7657

Direct band gap

1.7841

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB6C7D8E24_0_spg1

Decomposition

KAl6Sb7(SeCl3)8

Computed at

2025-01-01 15:10:00

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: agm011102197).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm011102197
data_agm011102197
_cell_length_a     11.38993
_cell_length_b     13.03780
_cell_length_c     13.05040
_cell_angle_alpha  111.20828
_cell_angle_beta   112.86779
_cell_angle_gamma  103.04457
_cell_volume       1505.78650
_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 0.97784 0.46800 0.46826 1.00000
  Al1 Al 0.10433 0.40472 0.20274 1.00000
  Al2 Al 0.90461 0.60096 0.80078 1.00000
  Al3 Al 0.31392 0.07686 0.87183 1.00000
  Al4 Al 0.68642 0.92031 0.12543 1.00000
  Al5 Al 0.27554 0.40502 0.68061 1.00000
  Al6 Al 0.71446 0.58721 0.31785 1.00000
  Sb1 Sb 0.09150 0.80383 0.24447 1.00000
  Sb2 Sb 0.90950 0.19650 0.75465 1.00000
  Sb3 Sb 0.25173 0.14711 0.38733 1.00000
  Sb4 Sb 0.75459 0.85503 0.61644 1.00000
  Sb5 Sb 0.50086 0.99922 0.49915 1.00000
  Sb6 Sb 0.33850 0.94032 0.14555 1.00000
  Sb7 Sb 0.66105 0.05828 0.85267 1.00000
  Se1 Se 0.09707 0.94296 0.13633 1.00000
  Se2 Se 0.90585 0.06030 0.86607 1.00000
  Se3 Se 0.31914 0.78713 0.24065 1.00000
  Se4 Se 0.67984 0.21121 0.75582 1.00000
  Se5 Se 0.24232 0.00096 0.48753 1.00000
  Se6 Se 0.76058 0.99936 0.51307 1.00000
  Se7 Se 0.48556 0.14915 0.38134 1.00000
  Se8 Se 0.51984 0.84988 0.62174 1.00000
  Cl1 Cl 0.34429 0.91356 0.80199 1.00000
  Cl2 Cl 0.66291 0.08668 0.20004 1.00000
  Cl3 Cl 0.43184 0.34528 0.64713 1.00000
  Cl4 Cl 0.56843 0.65984 0.35752 1.00000
  Cl5 Cl 0.13931 0.58355 0.33582 1.00000
  Cl6 Cl 0.87051 0.42334 0.66581 1.00000
  Cl7 Cl 0.29523 0.11296 0.04002 1.00000
  Cl8 Cl 0.70671 0.88654 0.95837 1.00000
  Cl9 Cl 0.07269 0.26235 0.51248 1.00000
  Cl10 Cl 0.92124 0.71139 0.48974 1.00000
  Cl11 Cl 0.11860 0.05582 0.72527 1.00000
  Cl12 Cl 0.87772 0.93443 0.26986 1.00000
  Cl13 Cl 0.30227 0.57015 0.67434 1.00000
  Cl14 Cl 0.65946 0.41228 0.30382 1.00000
  Cl15 Cl 0.49161 0.22261 0.91608 1.00000
  Cl16 Cl 0.50419 0.77610 0.07696 1.00000
  Cl17 Cl 0.10594 0.40738 0.03862 1.00000
  Cl18 Cl 0.89698 0.59313 0.96119 1.00000
  Cl19 Cl 0.90026 0.27971 0.14731 1.00000
  Cl20 Cl 0.11056 0.72917 0.86429 1.00000
  Cl21 Cl 0.28923 0.41658 0.85087 1.00000
  Cl22 Cl 0.71066 0.58512 0.15385 1.00000
  Cl23 Cl 0.26530 0.35567 0.29704 1.00000
  Cl24 Cl 0.74300 0.65007 0.70725 1.00000

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