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Cs5B19O31

Alexandria ALEX

Alex-ID: agm007993635 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Cs5B19O31
Alex-ID
agm007993635
Elements
3
Sites
110
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,547.74
ų
Cell a
11.0905
Å
Cell b
11.0905
Å
Cell c
13.8885
Å
α angle
84.99
°
β angle
84.99
°
γ angle
65.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5B19O31
Cs
10.00 · 9.1%
B
38.00 · 34.5%
O
62.00 · 56.4%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-2.8258
eV/atom
Corrected total energy
-880.5558
eV
Raw total energy
-837.0138
eV

Electronic Structure

Indirect band gap
5.1867
eV
Direct band gap
5.2355
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B19C31_0_spg15

Decomposition

CsB5O8 CsB3O5

Computed at

2024-08-27 01:27:39.389758

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: agm007993635).

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
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm007993635
data_agm007993635
_cell_length_a     11.09049
_cell_length_b     11.09049
_cell_length_c     13.88852
_cell_angle_alpha  84.99050
_cell_angle_beta   84.99050
_cell_angle_gamma  65.63785
_cell_volume       1547.74091
_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 0.95123 0.38326 0.32549 1.00000
  Cs2 Cs 0.04877 0.61674 0.67451 1.00000
  Cs3 Cs 0.61134 0.72723 0.32647 1.00000
  Cs4 Cs 0.38326 0.95123 0.82549 1.00000
  Cs5 Cs 0.00000 0.00000 0.00000 1.00000
  Cs6 Cs 0.72723 0.61134 0.82647 1.00000
  Cs7 Cs 0.00000 0.00000 0.50000 1.00000
  Cs8 Cs 0.38866 0.27277 0.67353 1.00000
  Cs9 Cs 0.27277 0.38866 0.17353 1.00000
  Cs10 Cs 0.61674 0.04877 0.17451 1.00000
  B1 B 0.25910 0.24654 0.45639 1.00000
  B2 B 0.69454 0.98117 0.48059 1.00000
  B3 B 0.48063 0.55442 0.12360 1.00000
  B4 B 0.38776 0.61224 0.75000 1.00000
  B5 B 0.34551 0.70181 0.99999 1.00000
  B6 B 0.61224 0.38776 0.25000 1.00000
  B7 B 0.00477 0.12733 0.75454 1.00000
  B8 B 0.23396 0.49338 0.42443 1.00000
  B9 B 0.87267 0.99523 0.74546 1.00000
  B10 B 0.26894 0.07627 0.34375 1.00000
  B11 B 0.35335 0.94708 0.19464 1.00000
  B12 B 0.51937 0.44558 0.87640 1.00000
  B13 B 0.73106 0.92373 0.65625 1.00000
  B14 B 0.01883 0.30546 0.01941 1.00000
  B15 B 0.24654 0.25910 0.95639 1.00000
  B16 B 0.64665 0.05292 0.80536 1.00000
  B17 B 0.99523 0.87267 0.24546 1.00000
  B18 B 0.07627 0.26894 0.84375 1.00000
  B19 B 0.74090 0.75346 0.54361 1.00000
  B20 B 0.80604 0.32511 0.12189 1.00000
  B21 B 0.12733 0.00477 0.25454 1.00000
  B22 B 0.70181 0.34551 0.49999 1.00000
  B23 B 0.29819 0.65449 0.50001 1.00000
  B24 B 0.67489 0.19396 0.37811 1.00000
  B25 B 0.30546 0.01883 0.51941 1.00000
  B26 B 0.50662 0.76604 0.07557 1.00000
  B27 B 0.44558 0.51937 0.37640 1.00000
  B28 B 0.65449 0.29819 0.00001 1.00000
  B29 B 0.94708 0.35335 0.69464 1.00000
  B30 B 0.76604 0.50662 0.57557 1.00000
  B31 B 0.92373 0.73106 0.15625 1.00000
  B32 B 0.05292 0.64665 0.30536 1.00000
  B33 B 0.55442 0.48063 0.62360 1.00000
  B34 B 0.75346 0.74090 0.04361 1.00000
  B35 B 0.49338 0.23396 0.92443 1.00000
  B36 B 0.98117 0.69454 0.98059 1.00000
  B37 B 0.32511 0.80604 0.62189 1.00000
  B38 B 0.19396 0.67489 0.87811 1.00000
  O1 O 0.06637 0.67787 0.89850 1.00000
  O2 O 0.31066 0.97969 0.42873 1.00000
  O3 O 0.35703 0.46661 0.36397 1.00000
  O4 O 0.56683 0.48294 0.32723 1.00000
  O5 O 0.13566 0.08479 0.31998 1.00000
  O6 O 0.02571 0.36508 0.76183 1.00000
  O7 O 0.72018 0.85000 0.46491 1.00000
  O8 O 0.93704 0.23148 0.68964 1.00000
  O9 O 0.97969 0.31066 0.92873 1.00000
  O10 O 0.43317 0.51706 0.67277 1.00000
  O11 O 0.63492 0.97429 0.73817 1.00000
  O12 O 0.40504 0.78650 0.00505 1.00000
  O13 O 0.76852 0.06296 0.81036 1.00000
  O14 O 0.21350 0.59496 0.49495 1.00000
  O15 O 0.67787 0.06637 0.39850 1.00000
  O16 O 0.75784 0.26377 0.06119 1.00000
  O17 O 0.24216 0.73623 0.93881 1.00000
  O18 O 0.73623 0.24216 0.43881 1.00000
  O19 O 0.86434 0.91521 0.68002 1.00000
  O20 O 0.53777 0.11976 0.86241 1.00000
  O21 O 0.85000 0.72018 0.96491 1.00000
  O22 O 0.23148 0.93704 0.18964 1.00000
  O23 O 0.88024 0.46223 0.63759 1.00000
  O24 O 0.59496 0.21350 0.99495 1.00000
  O25 O 0.79038 0.74516 0.13490 1.00000
  O26 O 0.26377 0.75784 0.56119 1.00000
  O27 O 0.68934 0.02031 0.57127 1.00000
  O28 O 0.74516 0.79038 0.63490 1.00000
  O29 O 0.93363 0.32213 0.10150 1.00000
  O30 O 0.99107 0.00893 0.75000 1.00000
  O31 O 0.36905 0.24222 0.98000 1.00000
  O32 O 0.74455 0.37591 0.20690 1.00000
  O33 O 0.06296 0.76852 0.31036 1.00000
  O34 O 0.25484 0.20962 0.36510 1.00000
  O35 O 0.51706 0.43317 0.17277 1.00000
  O36 O 0.37591 0.74455 0.70690 1.00000
  O37 O 0.15000 0.27982 0.03509 1.00000
  O38 O 0.62409 0.25545 0.29310 1.00000
  O39 O 0.41419 0.62049 0.44162 1.00000
  O40 O 0.48294 0.56683 0.82723 1.00000
  O41 O 0.53339 0.64297 0.13603 1.00000
  O42 O 0.63095 0.75778 0.02000 1.00000
  O43 O 0.20962 0.25484 0.86510 1.00000
  O44 O 0.24222 0.36905 0.48000 1.00000
  O45 O 0.32213 0.93363 0.60150 1.00000
  O46 O 0.46223 0.88024 0.13759 1.00000
  O47 O 0.46661 0.35703 0.86397 1.00000
  O48 O 0.36508 0.02571 0.26183 1.00000
  O49 O 0.11976 0.53777 0.36241 1.00000
  O50 O 0.00893 0.99107 0.25000 1.00000
  O51 O 0.91521 0.86434 0.18002 1.00000
  O52 O 0.02031 0.68934 0.07127 1.00000
  O53 O 0.08479 0.13566 0.81998 1.00000
  O54 O 0.58581 0.37951 0.55838 1.00000
  O55 O 0.97429 0.63492 0.23817 1.00000
  O56 O 0.64297 0.53339 0.63603 1.00000
  O57 O 0.25545 0.62409 0.79310 1.00000
  O58 O 0.75778 0.63095 0.52000 1.00000
  O59 O 0.78650 0.40504 0.50505 1.00000
  O60 O 0.27982 0.15000 0.53509 1.00000
  O61 O 0.62049 0.41419 0.94162 1.00000
  O62 O 0.37951 0.58581 0.05838 1.00000
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