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HEAS Data Platform · Materials Science Database

B8H4PbO15

Alexandria ALEX

Alex-ID: agm005235574 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
B8H4PbO15
Alex-ID
agm005235574
Elements
4
Sites
112
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,225.32
ų
Cell a
8.2879
Å
Cell b
14.8277
Å
Cell c
12.9317
Å
α angle
90.00
°
β angle
129.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B8H4PbO15
B
32.00 · 28.6%
H
16.00 · 14.3%
Pb
4.00 · 3.6%
O
60.00 · 53.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.4756
eV/atom
Corrected total energy
-855.1108
eV
Raw total energy
-812.9734
eV

Electronic Structure

Indirect band gap
4.8683
eV
Direct band gap
4.8683
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8D15_1_spg14

Decomposition

B8H4PbO15

Computed at

2024-10-19 05:04:12

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: agm005235574).

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 agm005235574
data_agm005235574
_cell_length_a     8.28795
_cell_length_b     14.82767
_cell_length_c     12.93172
_cell_angle_alpha  90.00000
_cell_angle_beta   129.55347
_cell_angle_gamma  90.00000
_cell_volume       1225.31570
_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
  B1 B 0.90624 0.55042 0.12614 1.00000
  B2 B 0.90624 0.94958 0.62614 1.00000
  B3 B 0.09376 0.44958 0.87386 1.00000
  B4 B 0.09376 0.05042 0.37386 1.00000
  B5 B 0.74279 0.69172 0.99001 1.00000
  B6 B 0.74279 0.80828 0.49001 1.00000
  B7 B 0.25721 0.30828 0.00999 1.00000
  B8 B 0.25721 0.19172 0.50999 1.00000
  B9 B 0.00753 0.69726 0.25243 1.00000
  B10 B 0.00753 0.80274 0.75243 1.00000
  B11 B 0.99247 0.30274 0.74757 1.00000
  B12 B 0.99247 0.19726 0.24757 1.00000
  B13 B 0.38487 0.75560 0.88633 1.00000
  B14 B 0.38487 0.74440 0.38633 1.00000
  B15 B 0.61513 0.24440 0.11367 1.00000
  B16 B 0.61513 0.25560 0.61367 1.00000
  B17 B 0.68199 0.80849 0.11640 1.00000
  B18 B 0.68199 0.69151 0.61640 1.00000
  B19 B 0.31801 0.19151 0.88360 1.00000
  B20 B 0.31801 0.30849 0.38360 1.00000
  B21 B 0.85529 0.76388 0.35429 1.00000
  B22 B 0.85529 0.73612 0.85429 1.00000
  B23 B 0.14471 0.23612 0.64571 1.00000
  B24 B 0.14471 0.26388 0.14571 1.00000
  B25 B 0.71432 0.94039 0.00143 1.00000
  B26 B 0.71432 0.55961 0.50143 1.00000
  B27 B 0.28568 0.05961 0.99857 1.00000
  B28 B 0.28568 0.44039 0.49857 1.00000
  B29 B 0.48285 0.93662 0.74808 1.00000
  B30 B 0.48285 0.56338 0.24808 1.00000
  B31 B 0.51715 0.06338 0.25192 1.00000
  B32 B 0.51715 0.43662 0.75192 1.00000
  H1 H 0.02083 0.43137 0.21484 1.00000
  H2 H 0.02083 0.06863 0.71484 1.00000
  H3 H 0.97917 0.56863 0.78516 1.00000
  H4 H 0.97917 0.93137 0.28516 1.00000
  H5 H 0.87082 0.04980 0.11314 1.00000
  H6 H 0.87082 0.45020 0.61314 1.00000
  H7 H 0.12918 0.95020 0.88686 1.00000
  H8 H 0.12918 0.54980 0.38686 1.00000
  H9 H 0.27183 0.90345 0.55201 1.00000
  H10 H 0.27183 0.59655 0.05201 1.00000
  H11 H 0.72817 0.09655 0.44799 1.00000
  H12 H 0.72817 0.40345 0.94799 1.00000
  H13 H 0.40196 0.04780 0.63499 1.00000
  H14 H 0.40196 0.45220 0.13499 1.00000
  H15 H 0.59804 0.95220 0.36501 1.00000
  H16 H 0.59804 0.54780 0.86501 1.00000
  Pb1 Pb 0.30437 0.67550 0.62459 1.00000
  Pb2 Pb 0.30437 0.82450 0.12459 1.00000
  Pb3 Pb 0.69563 0.32450 0.37541 1.00000
  Pb4 Pb 0.69563 0.17550 0.87541 1.00000
  O1 O 0.91539 0.45763 0.12433 1.00000
  O2 O 0.91539 0.04237 0.62433 1.00000
  O3 O 0.08461 0.54237 0.87567 1.00000
  O4 O 0.08461 0.95763 0.37567 1.00000
  O5 O 0.77352 0.59329 0.00496 1.00000
  O6 O 0.77352 0.90671 0.50496 1.00000
  O7 O 0.22648 0.40671 0.99504 1.00000
  O8 O 0.22648 0.09329 0.49504 1.00000
  O9 O 0.02203 0.59839 0.24405 1.00000
  O10 O 0.02203 0.90161 0.74405 1.00000
  O11 O 0.97797 0.40161 0.75595 1.00000
  O12 O 0.97797 0.09839 0.25595 1.00000
  O13 O 0.80182 0.72895 0.12046 1.00000
  O14 O 0.80182 0.77105 0.62046 1.00000
  O15 O 0.19818 0.27105 0.87954 1.00000
  O16 O 0.19818 0.22895 0.37954 1.00000
  O17 O 0.00432 0.71511 0.36224 1.00000
  O18 O 0.00432 0.78489 0.86224 1.00000
  O19 O 0.99568 0.28489 0.63776 1.00000
  O20 O 0.99568 0.21511 0.13776 1.00000
  O21 O 0.18027 0.74433 0.27318 1.00000
  O22 O 0.18027 0.75567 0.77318 1.00000
  O23 O 0.81973 0.25567 0.72682 1.00000
  O24 O 0.81973 0.24433 0.22682 1.00000
  O25 O 0.87497 0.73440 0.96694 1.00000
  O26 O 0.87497 0.76560 0.46694 1.00000
  O27 O 0.12503 0.26560 0.03306 1.00000
  O28 O 0.12503 0.23440 0.53306 1.00000
  O29 O 0.52038 0.70719 0.88017 1.00000
  O30 O 0.52038 0.79281 0.38017 1.00000
  O31 O 0.47962 0.29281 0.11983 1.00000
  O32 O 0.47962 0.20719 0.61983 1.00000
  O33 O 0.45795 0.79818 0.00392 1.00000
  O34 O 0.45795 0.70182 0.50392 1.00000
  O35 O 0.54205 0.20182 0.99608 1.00000
  O36 O 0.54205 0.29818 0.49608 1.00000
  O37 O 0.69880 0.80789 0.23663 1.00000
  O38 O 0.69880 0.69211 0.73663 1.00000
  O39 O 0.30120 0.19211 0.76337 1.00000
  O40 O 0.30120 0.30789 0.26337 1.00000
  O41 O 0.76672 0.89396 0.11102 1.00000
  O42 O 0.76672 0.60604 0.61102 1.00000
  O43 O 0.23328 0.10604 0.88898 1.00000
  O44 O 0.23328 0.39396 0.38898 1.00000
  O45 O 0.79489 0.02589 0.01950 1.00000
  O46 O 0.79489 0.47411 0.51950 1.00000
  O47 O 0.20511 0.97411 0.98050 1.00000
  O48 O 0.20511 0.52589 0.48050 1.00000
  O49 O 0.58497 0.90221 0.87499 1.00000
  O50 O 0.58497 0.59779 0.37499 1.00000
  O51 O 0.41503 0.09780 0.12501 1.00000
  O52 O 0.41503 0.40220 0.62501 1.00000
  O53 O 0.35727 0.87686 0.64280 1.00000
  O54 O 0.35727 0.62314 0.14280 1.00000
  O55 O 0.64273 0.12314 0.35720 1.00000
  O56 O 0.64273 0.37686 0.85720 1.00000
  O57 O 0.50789 0.02544 0.73047 1.00000
  O58 O 0.50789 0.47456 0.23047 1.00000
  O59 O 0.49211 0.97456 0.26953 1.00000
  O60 O 0.49211 0.52544 0.76953 1.00000
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