K5B(SO4)4

Alexandria ALEX

Alex-ID: agm005222028 · Space group: P4_1 (#76)

Alexandria Database API

Basic Information

Formula

K5B(SO4)4

Alex-ID

agm005222028

Elements

Sites

104

Space group

P4_1 (#76)

Crystal system

tetragonal

Volume

1,691.50

Å³

Cell a

10.1107

Cell b

10.1107

Cell c

16.5466

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K5B(SO4)4

20.00 · 19.2%

4.00 · 3.8%

16.00 · 15.4%

64.00 · 61.5%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.3405

eV/atom

Corrected total energy

-675.5265

Raw total energy

-619.9646

Electronic Structure

Indirect band gap

5.2818

Direct band gap

5.3182

DOS at Fermi level

0.0000

Total magnetisation

0.2656

μB

Additional Information

Prototype ID

AB4C5D16_4_spg76

Decomposition

K5B(SO4)4

Computed at

2023-04-28 15:41:16.285743

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: agm005222028).

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 agm005222028
data_agm005222028
_cell_length_a     10.11069
_cell_length_b     10.11069
_cell_length_c     16.54664
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1691.49757
_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 0.04112 0.24216 0.00434 1.00000
  K2 K 0.95888 0.75784 0.50434 1.00000
  K3 K 0.24216 0.95888 0.75434 1.00000
  K4 K 0.75784 0.04112 0.25434 1.00000
  K5 K 0.67792 0.14289 0.83551 1.00000
  K6 K 0.32208 0.85711 0.33551 1.00000
  K7 K 0.14289 0.32208 0.58551 1.00000
  K8 K 0.85711 0.67792 0.08551 1.00000
  K9 K 0.34625 0.41362 0.79875 1.00000
  K10 K 0.65375 0.58638 0.29875 1.00000
  K11 K 0.41362 0.65375 0.54875 1.00000
  K12 K 0.58638 0.34625 0.04875 1.00000
  K13 K 0.90223 0.82137 0.85244 1.00000
  K14 K 0.09777 0.17863 0.35244 1.00000
  K15 K 0.82137 0.09777 0.60244 1.00000
  K16 K 0.17863 0.90223 0.10244 1.00000
  K17 K 0.50166 0.75302 0.89885 1.00000
  K18 K 0.49834 0.24698 0.39885 1.00000
  K19 K 0.75302 0.49834 0.64885 1.00000
  K20 K 0.24698 0.50166 0.14885 1.00000
  B1 B 0.99056 0.48230 0.82947 1.00000
  B2 B 0.00944 0.51770 0.32947 1.00000
  B3 B 0.48230 0.00944 0.57947 1.00000
  B4 B 0.51770 0.99056 0.07947 1.00000
  S1 S 0.01094 0.22004 0.79056 1.00000
  S2 S 0.98906 0.77996 0.29056 1.00000
  S3 S 0.22004 0.98906 0.54056 1.00000
  S4 S 0.77996 0.01094 0.04056 1.00000
  S5 S 0.72645 0.51075 0.86443 1.00000
  S6 S 0.27355 0.48925 0.36443 1.00000
  S7 S 0.51075 0.27355 0.61443 1.00000
  S8 S 0.48925 0.72645 0.11443 1.00000
  S9 S 0.15491 0.59172 0.94772 1.00000
  S10 S 0.84509 0.40828 0.44772 1.00000
  S11 S 0.59172 0.84509 0.69772 1.00000
  S12 S 0.40828 0.15491 0.19772 1.00000
  S13 S 0.38319 0.10053 0.94621 1.00000
  S14 S 0.61681 0.89947 0.44621 1.00000
  S15 S 0.10053 0.61681 0.69621 1.00000
  S16 S 0.89947 0.38319 0.19621 1.00000
  O1 O 0.00554 0.34113 0.85314 1.00000
  O2 O 0.99446 0.65887 0.35314 1.00000
  O3 O 0.34113 0.99446 0.60314 1.00000
  O4 O 0.65887 0.00554 0.10314 1.00000
  O5 O 0.91176 0.24561 0.72747 1.00000
  O6 O 0.08824 0.75438 0.22747 1.00000
  O7 O 0.24561 0.08824 0.47747 1.00000
  O8 O 0.75438 0.91176 0.97747 1.00000
  O9 O 0.97714 0.10497 0.84116 1.00000
  O10 O 0.02286 0.89503 0.34116 1.00000
  O11 O 0.10497 0.02286 0.59116 1.00000
  O12 O 0.89503 0.97714 0.09116 1.00000
  O13 O 0.14650 0.21498 0.75928 1.00000
  O14 O 0.85350 0.78502 0.25928 1.00000
  O15 O 0.21498 0.85350 0.50928 1.00000
  O16 O 0.78502 0.14650 0.00928 1.00000
  O17 O 0.85273 0.51641 0.80527 1.00000
  O18 O 0.14727 0.48359 0.30527 1.00000
  O19 O 0.51641 0.14727 0.55527 1.00000
  O20 O 0.48359 0.85273 0.05527 1.00000
  O21 O 0.61509 0.52651 0.80827 1.00000
  O22 O 0.38491 0.47349 0.30827 1.00000
  O23 O 0.52651 0.38491 0.55827 1.00000
  O24 O 0.47349 0.61509 0.05827 1.00000
  O25 O 0.72760 0.38291 0.90592 1.00000
  O26 O 0.27240 0.61709 0.40592 1.00000
  O27 O 0.38291 0.27240 0.65592 1.00000
  O28 O 0.61709 0.72760 0.15592 1.00000
  O29 O 0.73920 0.62297 0.92055 1.00000
  O30 O 0.26080 0.37703 0.42055 1.00000
  O31 O 0.62297 0.26080 0.67055 1.00000
  O32 O 0.37703 0.73920 0.17055 1.00000
  O33 O 0.01989 0.56818 0.89977 1.00000
  O34 O 0.98011 0.43182 0.39977 1.00000
  O35 O 0.56818 0.98011 0.64977 1.00000
  O36 O 0.43182 0.01989 0.14977 1.00000
  O37 O 0.25267 0.64170 0.88989 1.00000
  O38 O 0.74733 0.35830 0.38989 1.00000
  O39 O 0.64170 0.74733 0.63989 1.00000
  O40 O 0.35830 0.25267 0.13989 1.00000
  O41 O 0.11406 0.69097 0.00804 1.00000
  O42 O 0.88594 0.30903 0.50804 1.00000
  O43 O 0.69097 0.88594 0.75804 1.00000
  O44 O 0.30903 0.11406 0.25804 1.00000
  O45 O 0.19320 0.46506 0.98367 1.00000
  O46 O 0.80680 0.53494 0.48367 1.00000
  O47 O 0.46506 0.80680 0.73367 1.00000
  O48 O 0.53494 0.19320 0.23367 1.00000
  O49 O 0.25581 0.07602 0.98581 1.00000
  O50 O 0.74419 0.92398 0.48581 1.00000
  O51 O 0.07602 0.74419 0.73581 1.00000
  O52 O 0.92398 0.25581 0.23581 1.00000
  O53 O 0.49796 0.08147 0.01097 1.00000
  O54 O 0.50204 0.91853 0.51097 1.00000
  O55 O 0.08147 0.50204 0.76097 1.00000
  O56 O 0.91853 0.49796 0.26097 1.00000
  O57 O 0.40450 0.23733 0.92011 1.00000
  O58 O 0.59550 0.76267 0.42011 1.00000
  O59 O 0.23733 0.59550 0.67011 1.00000
  O60 O 0.76267 0.40450 0.17011 1.00000
  O61 O 0.41153 0.00528 0.88116 1.00000
  O62 O 0.58847 0.99472 0.38116 1.00000
  O63 O 0.00528 0.58847 0.63116 1.00000
  O64 O 0.99472 0.41153 0.13116 1.00000

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