Navigation

HEAS Data Platform · Materials Science Database

CsB9O14

Alexandria ALEX

Alex-ID: agm005266697 · Space group: P222_1 (#17)

Alexandria Database API

Basic Information

Formula
CsB9O14
Alex-ID
agm005266697
Elements
3
Sites
96
Space group
P222_1 (#17)
Crystal system
orthorhombic
Volume
1,347.29
ų
Cell a
8.9287
Å
Cell b
8.9493
Å
Cell c
16.8611
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsB9O14
Cs
4.00 · 4.2%
B
36.00 · 37.5%
O
56.00 · 58.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.8366
eV/atom
Corrected total energy
-793.7899
eV
Raw total energy
-754.4616
eV

Electronic Structure

Indirect band gap
5.4126
eV
Direct band gap
5.4278
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB9C14_1_spg17

Decomposition

CsB9O14

Computed at

2023-04-28 04:48:55.039068

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: agm005266697).

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 agm005266697
data_agm005266697
_cell_length_a     8.92868
_cell_length_b     8.94930
_cell_length_c     16.86109
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1347.29395
_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 0.02103 0.00000 0.50000 1.00000
  Cs2 Cs 0.50000 0.49105 0.25000 1.00000
  Cs3 Cs 0.50000 0.50895 0.75000 1.00000
  Cs4 Cs 0.97897 0.00000 0.00000 1.00000
  B1 B 0.09388 0.41744 0.11498 1.00000
  B2 B 0.65397 0.68313 0.56152 1.00000
  B3 B 0.17106 0.33738 0.37560 1.00000
  B4 B 0.31616 0.93257 0.18964 1.00000
  B5 B 0.82894 0.66262 0.87560 1.00000
  B6 B 0.68384 0.06743 0.68964 1.00000
  B7 B 0.58207 0.82038 0.44579 1.00000
  B8 B 0.90555 0.60246 0.13662 1.00000
  B9 B 0.23205 0.12044 0.28249 1.00000
  B10 B 0.82894 0.33738 0.12440 1.00000
  B11 B 0.90612 0.58256 0.61498 1.00000
  B12 B 0.23205 0.87956 0.71751 1.00000
  B13 B 0.60992 0.27298 0.03359 1.00000
  B14 B 0.19237 0.85588 0.30891 1.00000
  B15 B 0.76795 0.12044 0.21751 1.00000
  B16 B 0.34603 0.31687 0.06152 1.00000
  B17 B 0.09445 0.60246 0.36338 1.00000
  B18 B 0.58207 0.17962 0.55421 1.00000
  B19 B 0.80763 0.85588 0.19109 1.00000
  B20 B 0.41793 0.82038 0.05421 1.00000
  B21 B 0.76795 0.87956 0.78249 1.00000
  B22 B 0.09445 0.39754 0.63662 1.00000
  B23 B 0.39008 0.27298 0.46641 1.00000
  B24 B 0.65397 0.31687 0.43848 1.00000
  B25 B 0.41793 0.17962 0.94579 1.00000
  B26 B 0.31616 0.06743 0.81036 1.00000
  B27 B 0.90555 0.39754 0.86338 1.00000
  B28 B 0.09388 0.58256 0.88502 1.00000
  B29 B 0.17106 0.66262 0.62440 1.00000
  B30 B 0.34603 0.68313 0.93848 1.00000
  B31 B 0.80763 0.14412 0.80891 1.00000
  B32 B 0.19237 0.14412 0.69109 1.00000
  B33 B 0.90612 0.41744 0.38502 1.00000
  B34 B 0.60992 0.72702 0.96641 1.00000
  B35 B 0.68384 0.93257 0.31036 1.00000
  B36 B 0.39008 0.72702 0.53359 1.00000
  O1 O 0.75341 0.60678 0.60603 1.00000
  O2 O 0.56682 0.79822 0.03705 1.00000
  O3 O 0.99121 0.30695 0.11398 1.00000
  O4 O 0.94419 0.43377 0.62741 1.00000
  O5 O 0.75341 0.39322 0.39397 1.00000
  O6 O 0.24499 0.72337 0.55288 1.00000
  O7 O 0.00879 0.30695 0.38602 1.00000
  O8 O 0.29714 0.08032 0.20976 1.00000
  O9 O 0.50384 0.66636 0.58072 1.00000
  O10 O 0.75501 0.27663 0.05288 1.00000
  O11 O 0.49616 0.33364 0.08072 1.00000
  O12 O 0.75501 0.72337 0.94712 1.00000
  O13 O 0.77099 0.26451 0.19697 1.00000
  O14 O 0.69451 0.23110 0.50425 1.00000
  O15 O 0.17602 0.99511 0.67006 1.00000
  O16 O 0.72718 0.81831 0.25934 1.00000
  O17 O 0.22901 0.26451 0.30303 1.00000
  O18 O 0.79585 0.50095 0.86578 1.00000
  O19 O 0.61680 0.90212 0.38055 1.00000
  O20 O 0.30549 0.76890 0.00425 1.00000
  O21 O 0.61680 0.09788 0.61945 1.00000
  O22 O 0.82398 0.99511 0.82994 1.00000
  O23 O 0.56682 0.20178 0.96295 1.00000
  O24 O 0.99121 0.69305 0.88602 1.00000
  O25 O 0.38320 0.90212 0.11945 1.00000
  O26 O 0.38320 0.09788 0.88055 1.00000
  O27 O 0.22901 0.73549 0.69697 1.00000
  O28 O 0.05581 0.43377 0.87259 1.00000
  O29 O 0.20415 0.49905 0.36578 1.00000
  O30 O 0.94419 0.56623 0.37259 1.00000
  O31 O 0.70286 0.91968 0.70976 1.00000
  O32 O 0.30549 0.23110 0.99575 1.00000
  O33 O 0.12175 0.24565 0.64552 1.00000
  O34 O 0.87825 0.75435 0.14552 1.00000
  O35 O 0.29714 0.91968 0.79024 1.00000
  O36 O 0.12175 0.75435 0.35448 1.00000
  O37 O 0.82398 0.00489 0.17006 1.00000
  O38 O 0.24659 0.60678 0.89397 1.00000
  O39 O 0.00879 0.69305 0.61398 1.00000
  O40 O 0.87825 0.24565 0.85448 1.00000
  O41 O 0.43318 0.20178 0.53705 1.00000
  O42 O 0.49616 0.66636 0.91928 1.00000
  O43 O 0.05581 0.56623 0.12741 1.00000
  O44 O 0.27282 0.18169 0.75934 1.00000
  O45 O 0.24659 0.39322 0.10603 1.00000
  O46 O 0.77099 0.73549 0.80303 1.00000
  O47 O 0.24499 0.27663 0.44712 1.00000
  O48 O 0.27282 0.81831 0.24066 1.00000
  O49 O 0.43318 0.79822 0.46295 1.00000
  O50 O 0.79585 0.49905 0.13422 1.00000
  O51 O 0.72718 0.18169 0.74066 1.00000
  O52 O 0.17602 0.00489 0.32994 1.00000
  O53 O 0.50384 0.33364 0.41928 1.00000
  O54 O 0.20415 0.50095 0.63422 1.00000
  O55 O 0.69451 0.76890 0.49575 1.00000
  O56 O 0.70286 0.08032 0.29024 1.00000
Get direct link