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HEAS Data Platform · Materials Science Database

LaB12H33Cl2O11

Alexandria ALEX

Alex-ID: agm005239065 · Space group: P3c1 (#158)

Alexandria Database API

Basic Information

Formula
LaB12H33Cl2O11
Alex-ID
agm005239065
Elements
5
Sites
118
Space group
P3c1 (#158)
Crystal system
trigonal
Volume
1,183.42
ų
Cell a
7.8070
Å
Cell b
7.8071
Å
Cell c
22.4192
Å
α angle
90.02
°
β angle
90.01
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaB12H33Cl2O11
La
2.00 · 1.7%
B
24.00 · 20.3%
H
66.00 · 55.9%
Cl
4.00 · 3.4%
O
22.00 · 18.6%

Energy & Stability

Energy above hull
0.1768
eV/atom
Formation energy
-0.9144
eV/atom
Corrected total energy
-605.9282
eV
Raw total energy
-590.4779
eV

Electronic Structure

Indirect band gap
1.2286
eV
Direct band gap
1.2286
eV
DOS at Fermi level
-0.0206
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C11D12E33_0_spg158

Decomposition

B2H5 BH9 La(BH4)3 LaCl3 B2O3

Computed at

2024-10-05 06:50:18

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: agm005239065).

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 agm005239065
data_agm005239065
_cell_length_a     7.80702
_cell_length_b     7.80709
_cell_length_c     22.41922
_cell_angle_alpha  90.01599
_cell_angle_beta   90.00889
_cell_angle_gamma  60.00324
_cell_volume       1183.42317
_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
  La1 La 0.66669 0.66662 0.25050 1.00000
  La2 La 0.66663 0.66667 0.75050 1.00000
  B1 B 0.02044 0.77940 0.01318 1.00000
  B2 B 0.77920 0.20029 0.01317 1.00000
  B3 B 0.20008 0.02066 0.01318 1.00000
  B4 B 0.97941 0.79737 0.48484 1.00000
  B5 B 0.79759 0.22304 0.48484 1.00000
  B6 B 0.22325 0.97921 0.48485 1.00000
  B7 B 0.20028 0.77920 0.51317 1.00000
  B8 B 0.02058 0.20010 0.51317 1.00000
  B9 B 0.77938 0.02039 0.51316 1.00000
  B10 B 0.22309 0.79760 0.98486 1.00000
  B11 B 0.97921 0.22327 0.98485 1.00000
  B12 B 0.79744 0.97937 0.98485 1.00000
  B13 B 0.98718 0.13747 0.05918 1.00000
  B14 B 0.13720 0.87558 0.05919 1.00000
  B15 B 0.87532 0.98745 0.05918 1.00000
  B16 B 0.01197 0.12482 0.43903 1.00000
  B17 B 0.12506 0.86297 0.43903 1.00000
  B18 B 0.86323 0.01171 0.43902 1.00000
  B19 B 0.87548 0.13723 0.55917 1.00000
  B20 B 0.98738 0.87533 0.55917 1.00000
  B21 B 0.13737 0.98725 0.55918 1.00000
  B22 B 0.86307 0.12499 0.93903 1.00000
  B23 B 0.01183 0.86315 0.93904 1.00000
  B24 B 0.12490 0.01194 0.93904 1.00000
  H1 H 0.21670 0.46441 0.00509 1.00000
  H2 H 0.46420 0.31901 0.00508 1.00000
  H3 H 0.31879 0.21689 0.00509 1.00000
  H4 H 0.31908 0.46415 0.50503 1.00000
  H5 H 0.46437 0.21662 0.50503 1.00000
  H6 H 0.21683 0.31886 0.50503 1.00000
  H7 H 0.02579 0.62495 0.02473 1.00000
  H8 H 0.62474 0.34940 0.02471 1.00000
  H9 H 0.34920 0.02603 0.02473 1.00000
  H10 H 0.96209 0.65604 0.47493 1.00000
  H11 H 0.65627 0.38166 0.47492 1.00000
  H12 H 0.38189 0.96189 0.47493 1.00000
  H13 H 0.34937 0.62476 0.52471 1.00000
  H14 H 0.02595 0.34921 0.52471 1.00000
  H15 H 0.62492 0.02574 0.52470 1.00000
  H16 H 0.38174 0.65629 0.97496 1.00000
  H17 H 0.96189 0.38190 0.97493 1.00000
  H18 H 0.65612 0.96201 0.97494 1.00000
  H19 H 0.31627 0.58282 0.21394 1.00000
  H20 H 0.58519 0.09985 0.21388 1.00000
  H21 H 0.10072 0.31628 0.21381 1.00000
  H22 H 0.32566 0.56325 0.28239 1.00000
  H23 H 0.56227 0.11152 0.28225 1.00000
  H24 H 0.11125 0.32566 0.28225 1.00000
  H25 H 0.10027 0.58416 0.71390 1.00000
  H26 H 0.31583 0.10041 0.71384 1.00000
  H27 H 0.58283 0.31629 0.71389 1.00000
  H28 H 0.11128 0.56273 0.78231 1.00000
  H29 H 0.32588 0.11136 0.78226 1.00000
  H30 H 0.56312 0.32570 0.78233 1.00000
  H31 H 0.57574 0.39347 0.15960 1.00000
  H32 H 0.39314 0.03111 0.15986 1.00000
  H33 H 0.03064 0.57630 0.15968 1.00000
  H34 H 0.58475 0.38725 0.34149 1.00000
  H35 H 0.38771 0.02770 0.34164 1.00000
  H36 H 0.02797 0.58416 0.34162 1.00000
  H37 H 0.03094 0.39324 0.65976 1.00000
  H38 H 0.57608 0.03076 0.65974 1.00000
  H39 H 0.39330 0.57594 0.65963 1.00000
  H40 H 0.02779 0.38759 0.84157 1.00000
  H41 H 0.58433 0.02788 0.84164 1.00000
  H42 H 0.38750 0.58456 0.84155 1.00000
  H43 H 0.77947 0.36779 0.13843 1.00000
  H44 H 0.36733 0.85325 0.13857 1.00000
  H45 H 0.85241 0.77961 0.13837 1.00000
  H46 H 0.78873 0.36303 0.36131 1.00000
  H47 H 0.36338 0.84792 0.36138 1.00000
  H48 H 0.84831 0.78840 0.36134 1.00000
  H49 H 0.85300 0.36747 0.63851 1.00000
  H50 H 0.77955 0.85268 0.63844 1.00000
  H51 H 0.36784 0.77951 0.63841 1.00000
  H52 H 0.84804 0.36326 0.86134 1.00000
  H53 H 0.78850 0.84820 0.86136 1.00000
  H54 H 0.36313 0.78867 0.86133 1.00000
  H55 H 0.98532 0.23397 0.10139 1.00000
  H56 H 0.23364 0.78108 0.10142 1.00000
  H57 H 0.78071 0.98562 0.10140 1.00000
  H58 H 0.02368 0.21390 0.39679 1.00000
  H59 H 0.21419 0.76213 0.39679 1.00000
  H60 H 0.76241 0.02337 0.39679 1.00000
  H61 H 0.78090 0.23370 0.60139 1.00000
  H62 H 0.98550 0.78078 0.60140 1.00000
  H63 H 0.23381 0.98544 0.60140 1.00000
  H64 H 0.76225 0.21405 0.89679 1.00000
  H65 H 0.02355 0.76228 0.89681 1.00000
  H66 H 0.21401 0.02361 0.89680 1.00000
  Cl1 Cl 0.33316 0.33365 0.15292 1.00000
  Cl2 Cl 0.33339 0.33312 0.33940 1.00000
  Cl3 Cl 0.33345 0.33331 0.65290 1.00000
  Cl4 Cl 0.33325 0.33333 0.83943 1.00000
  O1 O 0.33322 0.33343 0.99191 1.00000
  O2 O 0.33342 0.33320 0.49187 1.00000
  O3 O 0.34784 0.63510 0.24966 1.00000
  O4 O 0.63552 0.01678 0.24978 1.00000
  O5 O 0.01707 0.34783 0.24956 1.00000
  O6 O 0.01687 0.63536 0.74973 1.00000
  O7 O 0.34779 0.01696 0.74964 1.00000
  O8 O 0.63505 0.34786 0.74962 1.00000
  O9 O 0.67167 0.43829 0.16737 1.00000
  O10 O 0.43805 0.89029 0.16751 1.00000
  O11 O 0.88976 0.67194 0.16735 1.00000
  O12 O 0.67816 0.43475 0.33348 1.00000
  O13 O 0.43516 0.88681 0.33359 1.00000
  O14 O 0.88713 0.67768 0.33356 1.00000
  O15 O 0.89013 0.43815 0.66744 1.00000
  O16 O 0.67182 0.88990 0.66740 1.00000
  O17 O 0.43829 0.67176 0.66735 1.00000
  O18 O 0.88690 0.43502 0.83354 1.00000
  O19 O 0.67782 0.88703 0.83357 1.00000
  O20 O 0.43491 0.67803 0.83351 1.00000
  O21 O 0.00106 0.99996 0.25167 1.00000
  O22 O 0.99925 0.00110 0.75161 1.00000
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