Cs2K2Sr(B3O5)6

Alexandria ALEX

Alex-ID: agm010683602 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Cs2K2Sr(B3O5)6

Alex-ID

agm010683602

Elements

Sites

106

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

1,396.48

Å³

Cell a

8.8189

Cell b

8.8731

Cell c

17.8831

α angle

86.32

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs2K2Sr(B3O5)6

4.00 · 3.8%

2.00 · 1.9%

36.00 · 34.0%

60.00 · 56.6%

Energy & Stability

Energy above hull

0.0062

eV/atom

Formation energy

-2.8701

eV/atom

Corrected total energy

-853.3209

Raw total energy

-811.1835

Electronic Structure

Indirect band gap

5.3830

Direct band gap

5.4054

DOS at Fermi level

0.0000

Total magnetisation

0.0003

μB

Additional Information

Prototype ID

AB2C2D18E30_1_spg14

Decomposition

CsB5O8 CsB3O5 KSrB5O9 K5B19O31

Computed at

2024-09-26 16:29:30.370770

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: agm010683602).

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 agm010683602
data_agm010683602
_cell_length_a     8.81887
_cell_length_b     8.87311
_cell_length_c     17.88314
_cell_angle_alpha  86.31970
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1396.48442
_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
  Cs1 Cs 0.95503 0.49994 0.69623 1.00000
  Cs2 Cs 0.45503 0.50006 0.80377 1.00000
  Cs3 Cs 0.04497 0.50006 0.30377 1.00000
  Cs4 Cs 0.54497 0.49994 0.19623 1.00000
  K1 K 0.75920 0.76806 0.87754 1.00000
  K2 K 0.25920 0.23194 0.62246 1.00000
  K3 K 0.24080 0.23194 0.12246 1.00000
  K4 K 0.74080 0.76806 0.37754 1.00000
  Sr1 Sr 0.50000 0.00000 0.50000 1.00000
  Sr2 Sr 0.00000 0.00000 0.00000 1.00000
  B1 B 0.15609 0.81939 0.58918 1.00000
  B2 B 0.65609 0.18061 0.91082 1.00000
  B3 B 0.84391 0.18061 0.41082 1.00000
  B4 B 0.34391 0.81939 0.08918 1.00000
  B5 B 0.12102 0.82133 0.45242 1.00000
  B6 B 0.62102 0.17867 0.04758 1.00000
  B7 B 0.87898 0.17867 0.54758 1.00000
  B8 B 0.37898 0.82133 0.95242 1.00000
  B9 B 0.90083 0.78267 0.53502 1.00000
  B10 B 0.40083 0.21733 0.96498 1.00000
  B11 B 0.09917 0.21733 0.46498 1.00000
  B12 B 0.59917 0.78267 0.03502 1.00000
  B13 B 0.64660 0.69242 0.59262 1.00000
  B14 B 0.14660 0.30758 0.90738 1.00000
  B15 B 0.35340 0.30758 0.40738 1.00000
  B16 B 0.85340 0.69242 0.09262 1.00000
  B17 B 0.37244 0.63411 0.59627 1.00000
  B18 B 0.87244 0.36589 0.90373 1.00000
  B19 B 0.62756 0.36589 0.40373 1.00000
  B20 B 0.12756 0.63411 0.09627 1.00000
  B21 B 0.55742 0.42732 0.60927 1.00000
  B22 B 0.05742 0.57268 0.89073 1.00000
  B23 B 0.44258 0.57268 0.39073 1.00000
  B24 B 0.94258 0.42732 0.10927 1.00000
  B25 B 0.70051 0.07210 0.78186 1.00000
  B26 B 0.20051 0.92790 0.71814 1.00000
  B27 B 0.29949 0.92790 0.21814 1.00000
  B28 B 0.79949 0.07210 0.28186 1.00000
  B29 B 0.67700 0.16946 0.64951 1.00000
  B30 B 0.17700 0.83054 0.85049 1.00000
  B31 B 0.32300 0.83054 0.35049 1.00000
  B32 B 0.82300 0.16946 0.14951 1.00000
  B33 B 0.67090 0.89508 0.68299 1.00000
  B34 B 0.17090 0.10492 0.81701 1.00000
  B35 B 0.32910 0.10492 0.31701 1.00000
  B36 B 0.82910 0.89508 0.18299 1.00000
  O1 O 0.22394 0.66804 0.60429 1.00000
  O2 O 0.72394 0.33196 0.89571 1.00000
  O3 O 0.77606 0.33196 0.39571 1.00000
  O4 O 0.27606 0.66804 0.10429 1.00000
  O5 O 0.21124 0.92645 0.64172 1.00000
  O6 O 0.71124 0.07355 0.85828 1.00000
  O7 O 0.78876 0.07355 0.35828 1.00000
  O8 O 0.28876 0.92645 0.14172 1.00000
  O9 O 0.20273 0.87581 0.51101 1.00000
  O10 O 0.70273 0.12419 0.98899 1.00000
  O11 O 0.79727 0.12419 0.48899 1.00000
  O12 O 0.29727 0.87581 0.01101 1.00000
  O13 O 0.98857 0.80233 0.59627 1.00000
  O14 O 0.48857 0.19767 0.90373 1.00000
  O15 O 0.01143 0.19767 0.40373 1.00000
  O16 O 0.51143 0.80233 0.09627 1.00000
  O17 O 0.17089 0.80431 0.38156 1.00000
  O18 O 0.67089 0.19569 0.11844 1.00000
  O19 O 0.82911 0.19569 0.61844 1.00000
  O20 O 0.32911 0.80431 0.88156 1.00000
  O21 O 0.97027 0.77612 0.46497 1.00000
  O22 O 0.47027 0.22388 0.03503 1.00000
  O23 O 0.02973 0.22388 0.53503 1.00000
  O24 O 0.52973 0.77612 0.96497 1.00000
  O25 O 0.74498 0.76585 0.53459 1.00000
  O26 O 0.24498 0.23415 0.96541 1.00000
  O27 O 0.25502 0.23415 0.46541 1.00000
  O28 O 0.75502 0.76585 0.03459 1.00000
  O29 O 0.48627 0.72949 0.56955 1.00000
  O30 O 0.98627 0.27051 0.93045 1.00000
  O31 O 0.51373 0.27051 0.43045 1.00000
  O32 O 0.01373 0.72949 0.06955 1.00000
  O33 O 0.67430 0.52611 0.59703 1.00000
  O34 O 0.17430 0.47389 0.90297 1.00000
  O35 O 0.32570 0.47389 0.40297 1.00000
  O36 O 0.82570 0.52611 0.09703 1.00000
  O37 O 0.67277 0.74624 0.66785 1.00000
  O38 O 0.17277 0.25376 0.83215 1.00000
  O39 O 0.32723 0.25376 0.33215 1.00000
  O40 O 0.82723 0.74624 0.16785 1.00000
  O41 O 0.41044 0.48467 0.61934 1.00000
  O42 O 0.91044 0.51533 0.88066 1.00000
  O43 O 0.58956 0.51533 0.38066 1.00000
  O44 O 0.08956 0.48467 0.11934 1.00000
  O45 O 0.56410 0.27312 0.61420 1.00000
  O46 O 0.06410 0.72688 0.88580 1.00000
  O47 O 0.43590 0.72688 0.38580 1.00000
  O48 O 0.93590 0.27312 0.11420 1.00000
  O49 O 0.71393 0.92657 0.75523 1.00000
  O50 O 0.21393 0.07343 0.74477 1.00000
  O51 O 0.28607 0.07343 0.24477 1.00000
  O52 O 0.78607 0.92657 0.25523 1.00000
  O53 O 0.68154 0.19265 0.73135 1.00000
  O54 O 0.18154 0.80735 0.76865 1.00000
  O55 O 0.31846 0.80735 0.26865 1.00000
  O56 O 0.81846 0.19265 0.23135 1.00000
  O57 O 0.62486 0.01275 0.63383 1.00000
  O58 O 0.12486 0.98725 0.86617 1.00000
  O59 O 0.37514 0.98725 0.36617 1.00000
  O60 O 0.87514 0.01275 0.13383 1.00000

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