K30Ga9Sb19

Alexandria ALEX

Alex-ID: agm005238741 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula

K30Ga9Sb19

Alex-ID

agm005238741

Elements

Sites

116

Space group

R-3 (#148)

Crystal system

trigonal

Volume

4,595.32

Å³

Cell a

16.4721

Cell b

18.7694

Cell c

18.7691

α angle

111.82

β angle

107.01

γ angle

107.01

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K30Ga9Sb19

60.00 · 51.7%

18.00 · 15.5%

38.00 · 32.8%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.4517

eV/atom

Corrected total energy

-329.7473

Raw total energy

-329.7473

Electronic Structure

Indirect band gap

0.4339

Direct band gap

0.4344

DOS at Fermi level

2.2064

Total magnetisation

0.0500

μB

Additional Information

Prototype ID

A9B19C30_0_spg148

Decomposition

K30Ga9Sb19

Computed at

2023-04-30 19:37:40.329231

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: agm005238741).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005238741
data_agm005238741
_cell_length_a     16.47211
_cell_length_b     18.76942
_cell_length_c     18.76915
_cell_angle_alpha  111.81727
_cell_angle_beta   107.00975
_cell_angle_gamma  107.01042
_cell_volume       4595.31953
_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 0.74910 0.33153 0.66575 1.00000
  K2 K 0.41752 0.33421 0.66844 1.00000
  K3 K 0.08333 0.33423 0.66578 1.00000
  K4 K 0.91757 0.66842 0.33425 1.00000
  K5 K 0.58334 0.66577 0.33422 1.00000
  K6 K 0.24914 0.66579 0.33156 1.00000
  K7 K 0.58634 0.11836 0.39184 1.00000
  K8 K 0.25376 0.11902 0.39305 1.00000
  K9 K 0.92125 0.12020 0.39199 1.00000
  K10 K 0.80106 0.27180 0.87980 1.00000
  K11 K 0.46797 0.27348 0.88164 1.00000
  K12 K 0.13473 0.27402 0.88097 1.00000
  K13 K 0.86075 0.60692 0.72596 1.00000
  K14 K 0.52926 0.60799 0.72819 1.00000
  K15 K 0.19454 0.60817 0.72652 1.00000
  K16 K 0.08032 0.88164 0.60816 1.00000
  K17 K 0.74542 0.87980 0.60801 1.00000
  K18 K 0.41291 0.88098 0.60695 1.00000
  K19 K 0.86561 0.72820 0.12020 1.00000
  K20 K 0.53193 0.72598 0.11903 1.00000
  K21 K 0.19870 0.72652 0.11836 1.00000
  K22 K 0.80592 0.39308 0.27404 1.00000
  K23 K 0.47213 0.39183 0.27348 1.00000
  K24 K 0.13740 0.39201 0.27181 1.00000
  K25 K 0.69915 0.00569 0.81952 1.00000
  K26 K 0.35130 0.00686 0.81986 1.00000
  K27 K 0.02604 0.00861 0.81870 1.00000
  K28 K 0.01746 0.81011 0.99139 1.00000
  K29 K 0.69349 0.81382 0.99431 1.00000
  K30 K 0.34448 0.81303 0.99316 1.00000
  K31 K 0.53143 0.18014 0.18698 1.00000
  K32 K 0.20731 0.18126 0.18988 1.00000
  K33 K 0.87965 0.18049 0.18617 1.00000
  K34 K 0.96751 0.99431 0.18048 1.00000
  K35 K 0.64063 0.99139 0.18130 1.00000
  K36 K 0.31537 0.99314 0.18014 1.00000
  K37 K 0.64921 0.18989 0.00861 1.00000
  K38 K 0.32219 0.18697 0.00684 1.00000
  K39 K 0.97318 0.18618 0.00569 1.00000
  K40 K 0.13524 0.81986 0.81302 1.00000
  K41 K 0.78702 0.81951 0.81383 1.00000
  K42 K 0.45935 0.81874 0.81012 1.00000
  K43 K 0.97763 0.06657 0.61458 1.00000
  K44 K 0.31030 0.06622 0.61731 1.00000
  K45 K 0.64388 0.06461 0.61621 1.00000
  K46 K 0.24411 0.55110 0.93378 1.00000
  K47 K 0.57930 0.55161 0.93539 1.00000
  K48 K 0.91108 0.54802 0.93342 1.00000
  K49 K 0.02768 0.38380 0.44839 1.00000
  K50 K 0.36305 0.38540 0.45198 1.00000
  K51 K 0.69297 0.38269 0.44892 1.00000
  K52 K 0.35637 0.93378 0.38269 1.00000
  K53 K 0.68904 0.93343 0.38542 1.00000
  K54 K 0.02278 0.93539 0.38379 1.00000
  K55 K 0.08737 0.44839 0.06461 1.00000
  K56 K 0.42256 0.44890 0.06622 1.00000
  K57 K 0.75558 0.45198 0.06658 1.00000
  K58 K 0.30362 0.61460 0.54802 1.00000
  K59 K 0.63899 0.61620 0.55161 1.00000
  K60 K 0.97370 0.61731 0.55108 1.00000
  Ga1 Ga 0.76844 0.77762 0.28178 1.00000
  Ga2 Ga 0.43538 0.77376 0.27870 1.00000
  Ga3 Ga 0.10216 0.77839 0.27742 1.00000
  Ga4 Ga 0.66156 0.50495 0.22623 1.00000
  Ga5 Ga 0.32375 0.49902 0.22161 1.00000
  Ga6 Ga 0.99079 0.50415 0.22241 1.00000
  Ga7 Ga 0.82476 0.72256 0.50098 1.00000
  Ga8 Ga 0.48671 0.71827 0.49586 1.00000
  Ga9 Ga 0.15672 0.72133 0.49507 1.00000
  Ga10 Ga 0.89822 0.22238 0.71822 1.00000
  Ga11 Ga 0.56450 0.22161 0.72258 1.00000
  Ga12 Ga 0.23129 0.22624 0.72130 1.00000
  Ga13 Ga 0.00510 0.49505 0.77377 1.00000
  Ga14 Ga 0.67587 0.49585 0.77759 1.00000
  Ga15 Ga 0.34291 0.50098 0.77839 1.00000
  Ga16 Ga 0.84190 0.27744 0.49902 1.00000
  Ga17 Ga 0.50995 0.27867 0.50493 1.00000
  Ga18 Ga 0.17996 0.28173 0.50414 1.00000
  Sb1 Sb 0.78641 0.88757 0.22788 1.00000
  Sb2 Sb 0.45529 0.88442 0.22559 1.00000
  Sb3 Sb 0.12109 0.88918 0.22359 1.00000
  Sb4 Sb 0.57082 0.34117 0.11557 1.00000
  Sb5 Sb 0.23188 0.33439 0.11081 1.00000
  Sb6 Sb 0.89880 0.34030 0.11244 1.00000
  Sb7 Sb 0.89751 0.77640 0.66561 1.00000
  Sb8 Sb 0.55854 0.77214 0.65971 1.00000
  Sb9 Sb 0.22972 0.77443 0.65884 1.00000
  Sb10 Sb 0.88025 0.11243 0.77212 1.00000
  Sb11 Sb 0.54558 0.11082 0.77641 1.00000
  Sb12 Sb 0.21138 0.11558 0.77441 1.00000
  Sb13 Sb 0.09585 0.65883 0.88443 1.00000
  Sb14 Sb 0.76787 0.65970 0.88756 1.00000
  Sb15 Sb 0.43479 0.66561 0.88919 1.00000
  Sb16 Sb 0.76915 0.22360 0.33439 1.00000
  Sb17 Sb 0.43695 0.22557 0.34116 1.00000
  Sb18 Sb 0.10813 0.22786 0.34029 1.00000
  Sb19 Sb 0.84720 0.83926 0.45100 1.00000
  Sb20 Sb 0.51099 0.83622 0.44787 1.00000
  Sb21 Sb 0.17891 0.83970 0.44693 1.00000
  Sb22 Sb 0.67476 0.61167 0.16380 1.00000
  Sb23 Sb 0.33921 0.60725 0.16032 1.00000
  Sb24 Sb 0.00791 0.61171 0.16073 1.00000
  Sb25 Sb 0.73193 0.55305 0.39274 1.00000
  Sb26 Sb 0.39621 0.54903 0.38830 1.00000
  Sb27 Sb 0.06312 0.55216 0.38836 1.00000
  Sb28 Sb 0.81946 0.16074 0.54900 1.00000
  Sb29 Sb 0.48776 0.16030 0.55307 1.00000
  Sb30 Sb 0.15567 0.16378 0.55213 1.00000
  Sb31 Sb 0.99191 0.38833 0.83620 1.00000
  Sb32 Sb 0.65876 0.38829 0.83927 1.00000
  Sb33 Sb 0.32746 0.39275 0.83968 1.00000
  Sb34 Sb 0.93473 0.44695 0.60726 1.00000
  Sb35 Sb 0.60355 0.44784 0.61164 1.00000
  Sb36 Sb 0.27046 0.45097 0.61170 1.00000
  Sb37 Sb 0.83333 0.00000 0.00000 1.00000
  Sb38 Sb 0.33333 0.00000 0.00000 1.00000

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