Cs4Ba2B14H16O33
Alexandria ALEXAlex-ID: agm006282916 · Space group: P-1 (#2)
Basic Information
Formula
Cs4Ba2B14H16O33
Alex-ID
agm006282916
Elements
5
Sites
138
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,608.44
ų
Cell a
9.4808
Å
Cell b
13.3283
Å
Cell c
13.5964
Å
α angle
103.05
°
β angle
93.42
°
γ angle
104.46
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs4Ba2B14H16O33
Cs
8.00 · 5.8%
Ba
4.00 · 2.9%
B
28.00 · 20.3%
H
32.00 · 23.2%
O
66.00 · 47.8%
Energy & Stability
Energy above hull
0.0055
eV/atom
Formation energy
-2.3688
eV/atom
Corrected total energy
-959.3142
eV
Raw total energy
-912.9630
eV
Electronic Structure
Indirect band gap
4.7605
eV
Direct band gap
4.7616
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2253
μB
Additional Information
Prototype ID
A2B4C14D16E33_1_spg2
Decomposition
Ba3B6H2O13 Cs2B4H8O11 Cs2B7H5O14 H2O
Computed at
2024-10-29 19:49:05.055345
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: agm006282916).
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 agm006282916
data_agm006282916
_cell_length_a 9.48080
_cell_length_b 13.32828
_cell_length_c 13.59640
_cell_angle_alpha 103.04526
_cell_angle_beta 93.42016
_cell_angle_gamma 104.45720
_cell_volume 1608.43688
_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 0.18970 0.59970 0.58906 1.00000
Cs2 Cs 0.81030 0.40030 0.41094 1.00000
Cs3 Cs 0.18487 0.62562 0.07690 1.00000
Cs4 Cs 0.81513 0.37438 0.92310 1.00000
Cs5 Cs 0.54915 0.17979 0.59658 1.00000
Cs6 Cs 0.45085 0.82021 0.40342 1.00000
Cs7 Cs 0.55589 0.17529 0.09918 1.00000
Cs8 Cs 0.44411 0.82471 0.90082 1.00000
Ba1 Ba 0.17071 0.12240 0.38353 1.00000
Ba2 Ba 0.82929 0.87760 0.61647 1.00000
Ba3 Ba 0.15481 0.11951 0.88660 1.00000
Ba4 Ba 0.84519 0.88049 0.11340 1.00000
B1 B 0.33608 0.35108 0.82665 1.00000
B2 B 0.66392 0.64892 0.17335 1.00000
B3 B 0.18778 0.47523 0.80529 1.00000
B4 B 0.81222 0.52477 0.19471 1.00000
B5 B 0.06929 0.27673 0.73774 1.00000
B6 B 0.93071 0.72327 0.26226 1.00000
B7 B 0.91817 0.14133 0.58245 1.00000
B8 B 0.08183 0.85867 0.41755 1.00000
B9 B 0.84559 0.12310 0.75593 1.00000
B10 B 0.15441 0.87690 0.24407 1.00000
B11 B 0.61706 0.11569 0.84283 1.00000
B12 B 0.38294 0.88431 0.15717 1.00000
B13 B 0.79458 0.02668 0.89872 1.00000
B14 B 0.20542 0.97332 0.10128 1.00000
B15 B 0.91997 0.14655 0.08527 1.00000
B16 B 0.08003 0.85345 0.91473 1.00000
B17 B 0.08389 0.27865 0.23816 1.00000
B18 B 0.91611 0.72135 0.76184 1.00000
B19 B 0.20540 0.47808 0.30300 1.00000
B20 B 0.79460 0.52192 0.69700 1.00000
B21 B 0.36809 0.35522 0.26753 1.00000
B22 B 0.63191 0.64478 0.73247 1.00000
B23 B 0.85528 0.12837 0.26102 1.00000
B24 B 0.14472 0.87163 0.73898 1.00000
B25 B 0.80067 0.02430 0.39645 1.00000
B26 B 0.19933 0.97570 0.60355 1.00000
B27 B 0.62550 0.11847 0.34738 1.00000
B28 B 0.37450 0.88153 0.65262 1.00000
H1 H 0.92575 0.68902 0.56870 1.00000
H2 H 0.07425 0.31098 0.43130 1.00000
H3 H 0.91753 0.69295 0.45124 1.00000
H4 H 0.08247 0.30705 0.54876 1.00000
H5 H 0.18709 0.37414 0.99265 1.00000
H6 H 0.81291 0.62586 0.00735 1.00000
H7 H 0.08074 0.33890 0.06957 1.00000
H8 H 0.91926 0.66110 0.93043 1.00000
H9 H 0.33699 0.38101 0.54092 1.00000
H10 H 0.66301 0.61899 0.45908 1.00000
H11 H 0.50348 0.43831 0.59462 1.00000
H12 H 0.49652 0.56169 0.40538 1.00000
H13 H 0.52584 0.39314 0.76325 1.00000
H14 H 0.47416 0.60686 0.23675 1.00000
H15 H 0.40303 0.36771 0.98209 1.00000
H16 H 0.59697 0.63229 0.01791 1.00000
H17 H 0.09609 0.58982 0.30481 1.00000
H18 H 0.90391 0.41018 0.69519 1.00000
H19 H 0.50551 0.41897 0.17572 1.00000
H20 H 0.49449 0.58103 0.82428 1.00000
H21 H 0.78000 0.86361 0.86074 1.00000
H22 H 0.22000 0.13639 0.13926 1.00000
H23 H 0.78483 0.86085 0.35553 1.00000
H24 H 0.21517 0.13915 0.64447 1.00000
H25 H 0.49613 0.21969 0.34098 1.00000
H26 H 0.50387 0.78031 0.65902 1.00000
H27 H 0.49399 0.21548 0.83002 1.00000
H28 H 0.50601 0.78452 0.16998 1.00000
H29 H 0.46337 0.36220 0.41126 1.00000
H30 H 0.53663 0.63780 0.58874 1.00000
H31 H 0.07957 0.58603 0.79898 1.00000
H32 H 0.92043 0.41397 0.20102 1.00000
O1 O 0.48464 0.34379 0.80385 1.00000
O2 O 0.51536 0.65621 0.19615 1.00000
O3 O 0.32058 0.32862 0.93013 1.00000
O4 O 0.67942 0.67138 0.06987 1.00000
O5 O 0.32261 0.46079 0.82932 1.00000
O6 O 0.67739 0.53921 0.17068 1.00000
O7 O 0.22018 0.26817 0.75597 1.00000
O8 O 0.77982 0.73183 0.24403 1.00000
O9 O 0.17821 0.58043 0.82213 1.00000
O10 O 0.82179 0.41957 0.17787 1.00000
O11 O 0.06444 0.39221 0.76554 1.00000
O12 O 0.93556 0.60779 0.23446 1.00000
O13 O 0.01806 0.23863 0.62641 1.00000
O14 O 0.98194 0.76137 0.37359 1.00000
O15 O 0.90562 0.10857 0.47888 1.00000
O16 O 0.09438 0.89143 0.52112 1.00000
O17 O 0.83570 0.08343 0.64172 1.00000
O18 O 0.16430 0.91657 0.35828 1.00000
O19 O 0.97274 0.21436 0.79481 1.00000
O20 O 0.02726 0.78564 0.20519 1.00000
O21 O 0.70745 0.15437 0.77734 1.00000
O22 O 0.29255 0.84563 0.22266 1.00000
O23 O 0.49301 0.15400 0.85998 1.00000
O24 O 0.50699 0.84600 0.14002 1.00000
O25 O 0.64596 0.04793 0.89821 1.00000
O26 O 0.35404 0.95207 0.10179 1.00000
O27 O 0.78537 0.92223 0.92090 1.00000
O28 O 0.21463 0.07777 0.07910 1.00000
O29 O 0.85238 0.03208 0.80072 1.00000
O30 O 0.14762 0.96792 0.19928 1.00000
O31 O 0.89859 0.11286 0.98093 1.00000
O32 O 0.10141 0.88714 0.01907 1.00000
O33 O 0.02727 0.24009 0.12802 1.00000
O34 O 0.97273 0.75991 0.87198 1.00000
O35 O 0.08052 0.39481 0.26835 1.00000
O36 O 0.91948 0.60519 0.73165 1.00000
O37 O 0.19254 0.58293 0.33081 1.00000
O38 O 0.80746 0.41707 0.66919 1.00000
O39 O 0.34335 0.46451 0.31495 1.00000
O40 O 0.65665 0.53549 0.68505 1.00000
O41 O 0.42253 0.35587 0.16963 1.00000
O42 O 0.57747 0.64413 0.83037 1.00000
O43 O 0.48366 0.34055 0.33997 1.00000
O44 O 0.51634 0.65945 0.66003 1.00000
O45 O 0.23281 0.26871 0.25786 1.00000
O46 O 0.76719 0.73129 0.74214 1.00000
O47 O 0.98831 0.21839 0.29926 1.00000
O48 O 0.01169 0.78161 0.70074 1.00000
O49 O 0.72270 0.16514 0.28920 1.00000
O50 O 0.27730 0.83486 0.71080 1.00000
O51 O 0.49687 0.15112 0.36153 1.00000
O52 O 0.50313 0.84888 0.63847 1.00000
O53 O 0.65209 0.04568 0.39747 1.00000
O54 O 0.34791 0.95432 0.60253 1.00000
O55 O 0.78876 0.91825 0.41646 1.00000
O56 O 0.21124 0.08175 0.58354 1.00000
O57 O 0.86038 0.03403 0.30036 1.00000
O58 O 0.13962 0.96597 0.69964 1.00000
O59 O 0.83874 0.09079 0.14663 1.00000
O60 O 0.16126 0.90921 0.85337 1.00000
O61 O 0.87059 0.65153 0.50068 1.00000
O62 O 0.12941 0.34847 0.49932 1.00000
O63 O 0.10854 0.39478 0.03103 1.00000
O64 O 0.89146 0.60522 0.96897 1.00000
O65 O 0.43906 0.37611 0.54282 1.00000
O66 O 0.56094 0.62389 0.45718 1.00000
