Sm(BO2)3
Alexandria ALEXAlex-ID: agm005274141 · Space group: Pnma (#62)
Basic Information
Formula
Sm(BO2)3
Alex-ID
agm005274141
Elements
3
Sites
160
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,523.45
ų
Cell a
7.5051
Å
Cell b
12.4825
Å
Cell c
16.2619
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sm(BO2)3
Sm
16.00 · 10.0%
B
48.00 · 30.0%
O
96.00 · 60.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-3.1864
eV/atom
Corrected total energy
-1,381.9081
eV
Raw total energy
-1,314.4883
eV
Electronic Structure
Indirect band gap
5.3480
eV
Direct band gap
5.4009
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C6_82_spg62
Decomposition
Sm(BO2)3
Computed at
2023-04-28 07:07:38.040849
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: agm005274141).
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 agm005274141
data_agm005274141
_cell_length_a 7.50505
_cell_length_b 12.48254
_cell_length_c 16.26186
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1523.44613
_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
Sm1 Sm 0.75000 0.49328 0.61834 1.00000
Sm2 Sm 0.25000 0.93179 0.17123 1.00000
Sm3 Sm 0.25000 0.58643 0.04805 1.00000
Sm4 Sm 0.25000 0.27299 0.87163 1.00000
Sm5 Sm 0.25000 0.50672 0.38166 1.00000
Sm6 Sm 0.75000 0.06821 0.82877 1.00000
Sm7 Sm 0.75000 0.77299 0.62837 1.00000
Sm8 Sm 0.25000 0.91357 0.54805 1.00000
Sm9 Sm 0.25000 0.22701 0.37163 1.00000
Sm10 Sm 0.75000 0.41357 0.95195 1.00000
Sm11 Sm 0.75000 0.08643 0.45195 1.00000
Sm12 Sm 0.25000 0.56821 0.67123 1.00000
Sm13 Sm 0.25000 0.99328 0.88166 1.00000
Sm14 Sm 0.75000 0.72701 0.12837 1.00000
Sm15 Sm 0.75000 0.43179 0.32877 1.00000
Sm16 Sm 0.75000 0.00672 0.11834 1.00000
B1 B 0.92969 0.68840 0.78344 1.00000
B2 B 0.92435 0.48096 0.15452 1.00000
B3 B 0.92274 0.85552 0.89007 1.00000
B4 B 0.42435 0.51904 0.84548 1.00000
B5 B 0.57293 0.84490 0.44159 1.00000
B6 B 0.56895 0.12760 0.25620 1.00000
B7 B 0.06100 0.81986 0.02987 1.00000
B8 B 0.07293 0.34490 0.05841 1.00000
B9 B 0.07726 0.14448 0.10993 1.00000
B10 B 0.42707 0.34490 0.05841 1.00000
B11 B 0.07726 0.35552 0.60993 1.00000
B12 B 0.56100 0.31986 0.47013 1.00000
B13 B 0.07565 0.98096 0.34548 1.00000
B14 B 0.42969 0.18840 0.71656 1.00000
B15 B 0.07031 0.18840 0.71656 1.00000
B16 B 0.06895 0.87240 0.74380 1.00000
B17 B 0.92969 0.81160 0.28344 1.00000
B18 B 0.07031 0.31160 0.21656 1.00000
B19 B 0.92707 0.84490 0.44159 1.00000
B20 B 0.43900 0.68014 0.52987 1.00000
B21 B 0.93900 0.31986 0.47013 1.00000
B22 B 0.56895 0.37240 0.75620 1.00000
B23 B 0.92274 0.64448 0.39007 1.00000
B24 B 0.92707 0.65510 0.94159 1.00000
B25 B 0.56100 0.18014 0.97013 1.00000
B26 B 0.57293 0.65510 0.94159 1.00000
B27 B 0.42274 0.14448 0.10993 1.00000
B28 B 0.93105 0.37240 0.75620 1.00000
B29 B 0.57565 0.01904 0.65452 1.00000
B30 B 0.57726 0.85552 0.89007 1.00000
B31 B 0.57726 0.64448 0.39007 1.00000
B32 B 0.92435 0.01904 0.65452 1.00000
B33 B 0.93105 0.12760 0.25620 1.00000
B34 B 0.42435 0.98096 0.34548 1.00000
B35 B 0.06100 0.68014 0.52987 1.00000
B36 B 0.07293 0.15510 0.55841 1.00000
B37 B 0.42707 0.15510 0.55841 1.00000
B38 B 0.93900 0.18014 0.97013 1.00000
B39 B 0.06895 0.62760 0.24380 1.00000
B40 B 0.42969 0.31160 0.21656 1.00000
B41 B 0.57565 0.48096 0.15452 1.00000
B42 B 0.43105 0.87240 0.74380 1.00000
B43 B 0.57031 0.81160 0.28344 1.00000
B44 B 0.43900 0.81986 0.02987 1.00000
B45 B 0.57031 0.68840 0.78344 1.00000
B46 B 0.42274 0.35552 0.60993 1.00000
B47 B 0.07565 0.51904 0.84548 1.00000
B48 B 0.43105 0.62760 0.24380 1.00000
O1 O 0.57263 0.76515 0.37091 1.00000
O2 O 0.25000 0.39358 0.04813 1.00000
O3 O 0.43871 0.87576 0.95146 1.00000
O4 O 0.07263 0.23485 0.62909 1.00000
O5 O 0.25000 0.46530 0.83888 1.00000
O6 O 0.51402 0.72979 0.22566 1.00000
O7 O 0.25000 0.03470 0.33888 1.00000
O8 O 0.94712 0.06720 0.57207 1.00000
O9 O 0.75000 0.60846 0.42060 1.00000
O10 O 0.56016 0.43464 0.83351 1.00000
O11 O 0.57263 0.73485 0.87091 1.00000
O12 O 0.53397 0.92105 0.81590 1.00000
O13 O 0.56129 0.37576 0.54854 1.00000
O14 O 0.46090 0.37265 0.40542 1.00000
O15 O 0.98598 0.77021 0.72566 1.00000
O16 O 0.25000 0.39154 0.57940 1.00000
O17 O 0.03910 0.12735 0.90542 1.00000
O18 O 0.48598 0.27021 0.77434 1.00000
O19 O 0.75000 0.13368 0.22468 1.00000
O20 O 0.55874 0.39813 0.21808 1.00000
O21 O 0.25000 0.34858 0.24475 1.00000
O22 O 0.42737 0.23485 0.62909 1.00000
O23 O 0.44126 0.89813 0.28192 1.00000
O24 O 0.06129 0.62424 0.45146 1.00000
O25 O 0.51684 0.70776 0.01893 1.00000
O26 O 0.56016 0.06536 0.33351 1.00000
O27 O 0.43871 0.62424 0.45146 1.00000
O28 O 0.75000 0.53470 0.16112 1.00000
O29 O 0.01402 0.22979 0.27434 1.00000
O30 O 0.92737 0.73485 0.87091 1.00000
O31 O 0.25000 0.10846 0.07940 1.00000
O32 O 0.05874 0.89813 0.28192 1.00000
O33 O 0.53910 0.87265 0.09458 1.00000
O34 O 0.06016 0.56536 0.16649 1.00000
O35 O 0.01402 0.27021 0.77434 1.00000
O36 O 0.75000 0.96530 0.66112 1.00000
O37 O 0.06129 0.87576 0.95146 1.00000
O38 O 0.75000 0.36632 0.72468 1.00000
O39 O 0.25000 0.10642 0.54813 1.00000
O40 O 0.25000 0.86632 0.77532 1.00000
O41 O 0.43984 0.93464 0.66649 1.00000
O42 O 0.25000 0.15142 0.74475 1.00000
O43 O 0.75000 0.30299 0.43823 1.00000
O44 O 0.03397 0.42105 0.68410 1.00000
O45 O 0.44126 0.60187 0.78192 1.00000
O46 O 0.53397 0.57895 0.31590 1.00000
O47 O 0.46090 0.12735 0.90542 1.00000
O48 O 0.93984 0.43464 0.83351 1.00000
O49 O 0.07263 0.26515 0.12909 1.00000
O50 O 0.25000 0.63368 0.27532 1.00000
O51 O 0.75000 0.84858 0.25525 1.00000
O52 O 0.03397 0.07895 0.18410 1.00000
O53 O 0.01684 0.20776 0.48107 1.00000
O54 O 0.96090 0.87265 0.09458 1.00000
O55 O 0.06016 0.93464 0.66649 1.00000
O56 O 0.94126 0.39813 0.21808 1.00000
O57 O 0.05288 0.93280 0.42793 1.00000
O58 O 0.48316 0.29224 0.98107 1.00000
O59 O 0.25000 0.80299 0.06177 1.00000
O60 O 0.48598 0.22979 0.27434 1.00000
O61 O 0.75000 0.89358 0.45187 1.00000
O62 O 0.46603 0.07895 0.18410 1.00000
O63 O 0.96603 0.92105 0.81590 1.00000
O64 O 0.94126 0.10187 0.71808 1.00000
O65 O 0.75000 0.65142 0.75525 1.00000
O66 O 0.98316 0.70776 0.01893 1.00000
O67 O 0.51684 0.79224 0.51893 1.00000
O68 O 0.51402 0.77021 0.72566 1.00000
O69 O 0.93871 0.12424 0.04854 1.00000
O70 O 0.42737 0.26515 0.12909 1.00000
O71 O 0.96090 0.62735 0.59458 1.00000
O72 O 0.01684 0.29224 0.98107 1.00000
O73 O 0.46603 0.42105 0.68410 1.00000
O74 O 0.05874 0.60187 0.78192 1.00000
O75 O 0.44712 0.93280 0.42793 1.00000
O76 O 0.93984 0.06536 0.33351 1.00000
O77 O 0.98598 0.72979 0.22566 1.00000
O78 O 0.98316 0.79224 0.51893 1.00000
O79 O 0.75000 0.19701 0.93823 1.00000
O80 O 0.25000 0.69701 0.56177 1.00000
O81 O 0.48316 0.20776 0.48107 1.00000
O82 O 0.56129 0.12424 0.04854 1.00000
O83 O 0.75000 0.89154 0.92060 1.00000
O84 O 0.92737 0.76515 0.37091 1.00000
O85 O 0.75000 0.60642 0.95187 1.00000
O86 O 0.55874 0.10187 0.71808 1.00000
O87 O 0.53910 0.62735 0.59458 1.00000
O88 O 0.43984 0.56536 0.16649 1.00000
O89 O 0.44712 0.56720 0.92793 1.00000
O90 O 0.55288 0.43280 0.07207 1.00000
O91 O 0.03910 0.37265 0.40542 1.00000
O92 O 0.96603 0.57895 0.31590 1.00000
O93 O 0.05288 0.56720 0.92793 1.00000
O94 O 0.93871 0.37576 0.54854 1.00000
O95 O 0.55288 0.06720 0.57207 1.00000
O96 O 0.94712 0.43280 0.07207 1.00000
