La13(B2O13)2
Alexandria ALEXAlex-ID: agm006222283 · Space group: P2_1/c (#14)
Basic Information
Formula
La13(B2O13)2
Alex-ID
agm006222283
Elements
3
Sites
86
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,301.29
ų
Cell a
12.9500
Å
Cell b
6.9331
Å
Cell c
14.6942
Å
α angle
80.52
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
La13(B2O13)2
La
26.00 · 30.2%
B
8.00 · 9.3%
O
52.00 · 60.5%
Energy & Stability
Energy above hull
0.0010
eV/atom
Formation energy
-3.6798
eV/atom
Corrected total energy
-755.8247
eV
Raw total energy
-719.3055
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
50.7155
Total magnetisation
0.6384
μB
Additional Information
Prototype ID
A4B13C26_0_spg14
Decomposition
LaBO3 La2O3 LaO2
Computed at
2024-11-11 17:01:04
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: agm006222283).
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 agm006222283
data_agm006222283
_cell_length_a 12.94998
_cell_length_b 6.93313
_cell_length_c 14.69419
_cell_angle_alpha 80.52120
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1301.28955
_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 0.50000 0.00000 0.50000 1.00000
La2 La 0.00000 0.00000 0.00000 1.00000
La3 La 0.60996 0.48678 0.58772 1.00000
La4 La 0.10996 0.51322 0.91228 1.00000
La5 La 0.39004 0.51322 0.41228 1.00000
La6 La 0.89004 0.48678 0.08772 1.00000
La7 La 0.69337 0.85374 0.96883 1.00000
La8 La 0.19337 0.14626 0.53117 1.00000
La9 La 0.30663 0.14626 0.03117 1.00000
La10 La 0.80663 0.85374 0.46883 1.00000
La11 La 0.88714 0.32699 0.55748 1.00000
La12 La 0.38714 0.67301 0.94252 1.00000
La13 La 0.11286 0.67301 0.44252 1.00000
La14 La 0.61286 0.32699 0.05748 1.00000
La15 La 0.80167 0.37830 0.83882 1.00000
La16 La 0.30167 0.62170 0.66118 1.00000
La17 La 0.19833 0.62170 0.16118 1.00000
La18 La 0.69833 0.37830 0.33882 1.00000
La19 La 0.99844 0.77182 0.66694 1.00000
La20 La 0.49844 0.22818 0.83306 1.00000
La21 La 0.00156 0.22818 0.33306 1.00000
La22 La 0.50156 0.77182 0.16694 1.00000
La23 La 0.71282 0.94829 0.69971 1.00000
La24 La 0.21282 0.05171 0.80029 1.00000
La25 La 0.28718 0.05171 0.30029 1.00000
La26 La 0.78718 0.94829 0.19971 1.00000
B1 B 0.90495 0.86364 0.83663 1.00000
B2 B 0.40495 0.13636 0.66337 1.00000
B3 B 0.09505 0.13636 0.16337 1.00000
B4 B 0.59505 0.86364 0.33663 1.00000
B5 B 0.55313 0.67508 0.78961 1.00000
B6 B 0.05313 0.32492 0.71039 1.00000
B7 B 0.44687 0.32492 0.21039 1.00000
B8 B 0.94687 0.67508 0.28961 1.00000
O1 O 0.35255 0.98858 0.63074 1.00000
O2 O 0.85255 0.01142 0.86926 1.00000
O3 O 0.64745 0.01142 0.36926 1.00000
O4 O 0.14745 0.98858 0.13074 1.00000
O5 O 0.01128 0.83968 0.84810 1.00000
O6 O 0.51128 0.16032 0.65190 1.00000
O7 O 0.98872 0.16032 0.15190 1.00000
O8 O 0.48872 0.83968 0.34810 1.00000
O9 O 0.85040 0.73879 0.78865 1.00000
O10 O 0.35040 0.26121 0.71135 1.00000
O11 O 0.14960 0.26121 0.21135 1.00000
O12 O 0.64960 0.73879 0.28865 1.00000
O13 O 0.63559 0.57884 0.75690 1.00000
O14 O 0.13559 0.42116 0.74310 1.00000
O15 O 0.36441 0.42116 0.24310 1.00000
O16 O 0.86441 0.57884 0.25690 1.00000
O17 O 0.95531 0.40608 0.71280 1.00000
O18 O 0.45531 0.59392 0.78720 1.00000
O19 O 0.04469 0.59392 0.28720 1.00000
O20 O 0.54469 0.40608 0.21280 1.00000
O21 O 0.57080 0.84768 0.82492 1.00000
O22 O 0.07080 0.15232 0.67508 1.00000
O23 O 0.42920 0.15232 0.17508 1.00000
O24 O 0.92920 0.84768 0.32492 1.00000
O25 O 0.65447 0.83847 0.56900 1.00000
O26 O 0.15447 0.16153 0.93100 1.00000
O27 O 0.34553 0.16153 0.43100 1.00000
O28 O 0.84553 0.83847 0.06900 1.00000
O29 O 0.44627 0.65492 0.54908 1.00000
O30 O 0.94627 0.34508 0.95092 1.00000
O31 O 0.55373 0.34508 0.45092 1.00000
O32 O 0.05373 0.65492 0.04908 1.00000
O33 O 0.74009 0.28048 0.67631 1.00000
O34 O 0.24009 0.71952 0.82369 1.00000
O35 O 0.25991 0.71952 0.32369 1.00000
O36 O 0.75991 0.28048 0.17631 1.00000
O37 O 0.86213 0.97623 0.60446 1.00000
O38 O 0.36213 0.02377 0.89554 1.00000
O39 O 0.13787 0.02377 0.39554 1.00000
O40 O 0.63787 0.97623 0.10446 1.00000
O41 O 0.75159 0.51983 0.97969 1.00000
O42 O 0.25159 0.48017 0.52031 1.00000
O43 O 0.24841 0.48017 0.02031 1.00000
O44 O 0.74841 0.51983 0.47969 1.00000
O45 O 0.15703 0.80702 0.59112 1.00000
O46 O 0.65703 0.19298 0.90888 1.00000
O47 O 0.84297 0.19298 0.40888 1.00000
O48 O 0.34297 0.80702 0.09112 1.00000
O49 O 0.95328 0.66625 0.53180 1.00000
O50 O 0.45328 0.33375 0.96820 1.00000
O51 O 0.04672 0.33375 0.46820 1.00000
O52 O 0.54672 0.66625 0.03180 1.00000
