K4(BSe)9

Alexandria ALEX

Alex-ID: agm005255033 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula

K4(BSe)9

Alex-ID

agm005255033

Elements

Sites

132

Space group

Cm (#8)

Crystal system

monoclinic

Volume

3,362.36

Å³

Cell a

22.9886

Cell b

22.9885

Cell c

10.0541

α angle

83.16

β angle

83.16

γ angle

137.87

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K4(BSe)9

24.00 · 18.2%

54.00 · 40.9%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.5758

eV/atom

Corrected total energy

-651.5369

Raw total energy

-651.5368

Electronic Structure

Indirect band gap

2.2936

Direct band gap

2.3741

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A4B9C9_3_spg8

Decomposition

K4(BSe)9

Computed at

2023-04-28 22:01:47.471529

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: agm005255033).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005255033
data_agm005255033
_cell_length_a     22.98861
_cell_length_b     22.98855
_cell_length_c     10.05409
_cell_angle_alpha  83.15863
_cell_angle_beta   83.15535
_cell_angle_gamma  137.87493
_cell_volume       3362.35736
_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 0.74468 0.60141 0.07855 1.00000
  K2 K 0.86500 0.14435 0.00226 1.00000
  K3 K 0.44716 0.08187 0.09239 1.00000
  K4 K 0.78857 0.17715 0.49030 1.00000
  K5 K 0.16799 0.16787 0.38398 1.00000
  K6 K 0.05662 0.25270 0.52365 1.00000
  K7 K 0.39463 0.24754 0.96211 1.00000
  K8 K 0.91257 0.38802 0.78930 1.00000
  K9 K 0.72328 0.89941 0.51832 1.00000
  K10 K 0.89928 0.72313 0.51777 1.00000
  K11 K 0.61195 0.61211 0.57455 1.00000
  K12 K 0.24768 0.39456 0.96285 1.00000
  K13 K 0.49411 0.49404 0.01870 1.00000
  K14 K 0.17696 0.78821 0.49037 1.00000
  K15 K 0.60146 0.74463 0.07917 1.00000
  K16 K 0.38797 0.91241 0.78902 1.00000
  K17 K 0.40606 0.40560 0.45667 1.00000
  K18 K 0.08057 0.63204 0.18787 1.00000
  K19 K 0.25268 0.05631 0.52308 1.00000
  K20 K 0.08233 0.44710 0.09279 1.00000
  K21 K 0.84771 0.52059 0.90238 1.00000
  K22 K 0.14431 0.86478 0.00185 1.00000
  K23 K 0.63227 0.08070 0.18818 1.00000
  K24 K 0.52064 0.84774 0.90261 1.00000
  B1 B 0.67078 0.40989 0.48079 1.00000
  B2 B 0.91926 0.60016 0.36999 1.00000
  B3 B 0.82048 0.98303 0.85396 1.00000
  B4 B 0.55458 0.22522 0.62968 1.00000
  B5 B 0.62173 0.13236 0.75097 1.00000
  B6 B 0.34455 0.73948 0.45743 1.00000
  B7 B 0.91004 0.97671 0.03833 1.00000
  B8 B 0.80810 0.31892 0.22834 1.00000
  B9 B 0.62565 0.33518 0.64795 1.00000
  B10 B 0.29673 0.55744 0.53078 1.00000
  B11 B 0.18023 0.01687 0.14802 1.00000
  B12 B 0.08902 0.08896 0.85561 1.00000
  B13 B 0.72629 0.72617 0.17405 1.00000
  B14 B 0.66223 0.48549 0.69674 1.00000
  B15 B 0.04201 0.37591 0.62661 1.00000
  B16 B 0.97681 0.90996 0.03817 1.00000
  B17 B 0.40789 0.73980 0.54168 1.00000
  B18 B 0.30627 0.67163 0.34484 1.00000
  B19 B 0.33523 0.62562 0.64824 1.00000
  B20 B 0.48557 0.66229 0.69724 1.00000
  B21 B 0.22529 0.55449 0.62993 1.00000
  B22 B 0.01701 0.18009 0.14843 1.00000
  B23 B 0.40998 0.67075 0.48112 1.00000
  B24 B 0.91132 0.91120 0.14873 1.00000
  B25 B 0.02708 0.98491 0.14294 1.00000
  B26 B 0.02304 0.08971 0.96545 1.00000
  B27 B 0.62593 0.23074 0.51648 1.00000
  B28 B 0.67181 0.30621 0.34468 1.00000
  B29 B 0.73962 0.34455 0.45733 1.00000
  B30 B 0.34694 0.62870 0.35655 1.00000
  B31 B 0.23150 0.55821 0.45119 1.00000
  B32 B 0.98503 0.02695 0.14305 1.00000
  B33 B 0.31881 0.80777 0.22829 1.00000
  B34 B 0.74122 0.41719 0.36310 1.00000
  B35 B 0.23077 0.62577 0.51660 1.00000
  B36 B 0.37602 0.04193 0.62627 1.00000
  B37 B 0.66739 0.29331 0.63675 1.00000
  B38 B 0.08980 0.02296 0.96528 1.00000
  B39 B 0.13239 0.62176 0.75073 1.00000
  B40 B 0.29331 0.66731 0.63689 1.00000
  B41 B 0.55835 0.23141 0.45093 1.00000
  B42 B 0.90483 0.90476 0.97517 1.00000
  B43 B 0.31078 0.47536 0.33943 1.00000
  B44 B 0.09442 0.09431 0.02897 1.00000
  B45 B 0.55750 0.29662 0.53042 1.00000
  B46 B 0.62882 0.34684 0.35623 1.00000
  B47 B 0.41725 0.74111 0.36333 1.00000
  B48 B 0.27641 0.27639 0.83417 1.00000
  B49 B 0.01495 0.97291 0.86062 1.00000
  B50 B 0.73985 0.40787 0.54147 1.00000
  B51 B 0.97296 0.01490 0.86073 1.00000
  B52 B 0.98302 0.82041 0.85360 1.00000
  B53 B 0.47543 0.31055 0.33888 1.00000
  B54 B 0.60018 0.91919 0.37022 1.00000
  Se1 Se 0.27139 0.45152 0.54466 1.00000
  Se2 Se 0.58987 0.03856 0.88119 1.00000
  Se3 Se 0.04802 0.19506 0.94401 1.00000
  Se4 Se 0.03531 0.72653 0.31997 1.00000
  Se5 Se 0.02513 0.92423 0.71706 1.00000
  Se6 Se 0.54222 0.85743 0.22814 1.00000
  Se7 Se 0.36866 0.84386 0.38879 1.00000
  Se8 Se 0.95366 0.80577 0.05812 1.00000
  Se9 Se 0.69364 0.51259 0.48888 1.00000
  Se10 Se 0.36689 0.58857 0.20872 1.00000
  Se11 Se 0.44459 0.11474 0.42386 1.00000
  Se12 Se 0.61353 0.37230 0.81107 1.00000
  Se13 Se 0.60265 0.60257 0.24604 1.00000
  Se14 Se 0.12354 0.59891 0.56448 1.00000
  Se15 Se 0.67714 0.24346 0.79987 1.00000
  Se16 Se 0.85754 0.54216 0.22791 1.00000
  Se17 Se 0.71026 0.29109 0.17432 1.00000
  Se18 Se 0.43394 0.10506 0.76654 1.00000
  Se19 Se 0.29241 0.39027 0.26625 1.00000
  Se20 Se 0.37230 0.61351 0.81146 1.00000
  Se21 Se 0.20636 0.20637 0.70633 1.00000
  Se22 Se 0.79594 0.79576 0.30143 1.00000
  Se23 Se 0.97351 0.73865 0.79226 1.00000
  Se24 Se 0.11484 0.44439 0.42419 1.00000
  Se25 Se 0.73876 0.97363 0.79276 1.00000
  Se26 Se 0.21339 0.21326 0.03872 1.00000
  Se27 Se 0.86132 0.29350 0.13138 1.00000
  Se28 Se 0.29328 0.86084 0.13127 1.00000
  Se29 Se 0.92426 0.02512 0.71729 1.00000
  Se30 Se 0.39032 0.29208 0.26561 1.00000
  Se31 Se 0.29110 0.70996 0.17440 1.00000
  Se32 Se 0.45152 0.27116 0.54415 1.00000
  Se33 Se 0.91740 0.25546 0.68786 1.00000
  Se34 Se 0.97436 0.07578 0.28610 1.00000
  Se35 Se 0.72656 0.03524 0.32024 1.00000
  Se36 Se 0.59909 0.12353 0.56457 1.00000
  Se37 Se 0.03871 0.59027 0.88052 1.00000
  Se38 Se 0.10513 0.43389 0.76683 1.00000
  Se39 Se 0.68356 0.56880 0.78074 1.00000
  Se40 Se 0.85714 0.52062 0.56789 1.00000
  Se41 Se 0.25555 0.91734 0.68748 1.00000
  Se42 Se 0.78451 0.78445 0.96806 1.00000
  Se43 Se 0.80586 0.95360 0.05846 1.00000
  Se44 Se 0.07596 0.97423 0.28584 1.00000
  Se45 Se 0.56890 0.68369 0.78127 1.00000
  Se46 Se 0.84407 0.36875 0.38887 1.00000
  Se47 Se 0.51273 0.69372 0.48937 1.00000
  Se48 Se 0.26247 0.02705 0.20827 1.00000
  Se49 Se 0.19513 0.04789 0.94364 1.00000
  Se50 Se 0.24340 0.67709 0.79986 1.00000
  Se51 Se 0.02724 0.26233 0.20886 1.00000
  Se52 Se 0.58872 0.36674 0.20830 1.00000
  Se53 Se 0.39905 0.39908 0.77691 1.00000
  Se54 Se 0.52059 0.85714 0.56807 1.00000

Get direct link