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SmB9(HO3)6

Alexandria ALEX

Alex-ID: agm005240756 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
SmB9(HO3)6
Alex-ID
agm005240756
Elements
4
Sites
136
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,291.53
ų
Cell a
7.8023
Å
Cell b
16.7430
Å
Cell c
12.5879
Å
α angle
90.00
°
β angle
128.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmB9(HO3)6
Sm
4.00 · 2.9%
B
36.00 · 26.5%
H
24.00 · 17.6%
O
72.00 · 52.9%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
-2.5611
eV/atom
Corrected total energy
-1,042.3416
eV
Raw total energy
-991.7767
eV

Electronic Structure

Indirect band gap
5.3753
eV
Direct band gap
5.4057
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C9D18_1_spg14

Decomposition

BHO2 SmB6(HO4)3

Computed at

2024-10-05 07:21:07

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: agm005240756).

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 agm005240756
data_agm005240756
_cell_length_a     7.80227
_cell_length_b     16.74298
_cell_length_c     12.58788
_cell_angle_alpha  90.00000
_cell_angle_beta   128.24132
_cell_angle_gamma  90.00000
_cell_volume       1291.52571
_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 0.87524 0.28933 0.63654 1.00000
  Sm2 Sm 0.87524 0.21067 0.13654 1.00000
  Sm3 Sm 0.12476 0.71067 0.36346 1.00000
  Sm4 Sm 0.12476 0.78933 0.86346 1.00000
  B1 B 0.16300 0.39689 0.53838 1.00000
  B2 B 0.16300 0.10311 0.03838 1.00000
  B3 B 0.83700 0.60311 0.46162 1.00000
  B4 B 0.83700 0.89689 0.96162 1.00000
  B5 B 0.46914 0.29210 0.63716 1.00000
  B6 B 0.46914 0.20790 0.13716 1.00000
  B7 B 0.53086 0.70790 0.36284 1.00000
  B8 B 0.53086 0.79210 0.86284 1.00000
  B9 B 0.94165 0.46220 0.60970 1.00000
  B10 B 0.94165 0.03780 0.10970 1.00000
  B11 B 0.05835 0.53780 0.39030 1.00000
  B12 B 0.05835 0.96220 0.89030 1.00000
  B13 B 0.15327 0.18122 0.51541 1.00000
  B14 B 0.15327 0.31878 0.01541 1.00000
  B15 B 0.84673 0.81878 0.48459 1.00000
  B16 B 0.84673 0.68122 0.98459 1.00000
  B17 B 0.40864 0.19229 0.77410 1.00000
  B18 B 0.40864 0.30771 0.27410 1.00000
  B19 B 0.59136 0.80771 0.22590 1.00000
  B20 B 0.59136 0.69229 0.72590 1.00000
  B21 B 0.24032 0.06426 0.66125 1.00000
  B22 B 0.24032 0.43574 0.16125 1.00000
  B23 B 0.75968 0.93574 0.33875 1.00000
  B24 B 0.75968 0.56426 0.83875 1.00000
  B25 B 0.77049 0.23888 0.37517 1.00000
  B26 B 0.77049 0.26112 0.87517 1.00000
  B27 B 0.22951 0.76112 0.62483 1.00000
  B28 B 0.22951 0.73888 0.12483 1.00000
  B29 B 0.29731 0.25321 0.90585 1.00000
  B30 B 0.29731 0.24679 0.40585 1.00000
  B31 B 0.70269 0.74679 0.09415 1.00000
  B32 B 0.70269 0.75321 0.59415 1.00000
  B33 B 0.07813 0.59620 0.71573 1.00000
  B34 B 0.07813 0.90380 0.21573 1.00000
  B35 B 0.92187 0.40380 0.28427 1.00000
  B36 B 0.92187 0.09620 0.78427 1.00000
  H1 H 0.07909 0.95753 0.59387 1.00000
  H2 H 0.07909 0.54247 0.09387 1.00000
  H3 H 0.92091 0.04247 0.40613 1.00000
  H4 H 0.92091 0.45753 0.90613 1.00000
  H5 H 0.78440 0.45149 0.69766 1.00000
  H6 H 0.78440 0.04851 0.19766 1.00000
  H7 H 0.21560 0.54851 0.30234 1.00000
  H8 H 0.21560 0.95149 0.80234 1.00000
  H9 H 0.34998 0.50646 0.58620 1.00000
  H10 H 0.34998 0.99354 0.08620 1.00000
  H11 H 0.65002 0.49354 0.41380 1.00000
  H12 H 0.65002 0.00646 0.91380 1.00000
  H13 H 0.71489 0.11145 0.57766 1.00000
  H14 H 0.71489 0.38855 0.07766 1.00000
  H15 H 0.28511 0.88855 0.42234 1.00000
  H16 H 0.28511 0.61145 0.92234 1.00000
  H17 H 0.38186 0.44937 0.87518 1.00000
  H18 H 0.38186 0.05063 0.37518 1.00000
  H19 H 0.61814 0.55063 0.12482 1.00000
  H20 H 0.61814 0.94937 0.62482 1.00000
  H21 H 0.48772 0.40059 0.82543 1.00000
  H22 H 0.48772 0.09941 0.32543 1.00000
  H23 H 0.51228 0.59941 0.17457 1.00000
  H24 H 0.51228 0.90059 0.67457 1.00000
  O1 O 0.10116 0.51479 0.72132 1.00000
  O2 O 0.10116 0.98521 0.22132 1.00000
  O3 O 0.89884 0.48521 0.27868 1.00000
  O4 O 0.89884 0.01479 0.77868 1.00000
  O5 O 0.19962 0.98685 0.67640 1.00000
  O6 O 0.19962 0.51315 0.17640 1.00000
  O7 O 0.80038 0.01315 0.32360 1.00000
  O8 O 0.80038 0.48685 0.82360 1.00000
  O9 O 0.37336 0.36281 0.63863 1.00000
  O10 O 0.37336 0.13719 0.13863 1.00000
  O11 O 0.62664 0.63719 0.36137 1.00000
  O12 O 0.62664 0.86281 0.86137 1.00000
  O13 O 0.70465 0.28981 0.75400 1.00000
  O14 O 0.70465 0.21019 0.25400 1.00000
  O15 O 0.29535 0.71019 0.24600 1.00000
  O16 O 0.29535 0.78981 0.74600 1.00000
  O17 O 0.63368 0.28341 0.38670 1.00000
  O18 O 0.63368 0.21659 0.88670 1.00000
  O19 O 0.36632 0.71659 0.61330 1.00000
  O20 O 0.36632 0.78341 0.11330 1.00000
  O21 O 0.79708 0.42395 0.63205 1.00000
  O22 O 0.79708 0.07605 0.13205 1.00000
  O23 O 0.20292 0.57605 0.36795 1.00000
  O24 O 0.20292 0.92395 0.86795 1.00000
  O25 O 0.47162 0.28080 0.52249 1.00000
  O26 O 0.47162 0.21920 0.02249 1.00000
  O27 O 0.52838 0.71920 0.47751 1.00000
  O28 O 0.52838 0.78080 0.97751 1.00000
  O29 O 0.20123 0.48627 0.52088 1.00000
  O30 O 0.20123 0.01373 0.02088 1.00000
  O31 O 0.79877 0.51373 0.47912 1.00000
  O32 O 0.79877 0.98627 0.97912 1.00000
  O33 O 0.15151 0.30400 0.89948 1.00000
  O34 O 0.15151 0.19600 0.39948 1.00000
  O35 O 0.84849 0.69600 0.10052 1.00000
  O36 O 0.84849 0.80400 0.60052 1.00000
  O37 O 0.25415 0.23886 0.78383 1.00000
  O38 O 0.25415 0.26114 0.28383 1.00000
  O39 O 0.74585 0.76114 0.21617 1.00000
  O40 O 0.74585 0.73886 0.71617 1.00000
  O41 O 0.38259 0.10729 0.77729 1.00000
  O42 O 0.38259 0.39271 0.27729 1.00000
  O43 O 0.61741 0.89271 0.22271 1.00000
  O44 O 0.61741 0.60729 0.72271 1.00000
  O45 O 0.96655 0.22184 0.49708 1.00000
  O46 O 0.96655 0.27816 0.99708 1.00000
  O47 O 0.03345 0.77816 0.50292 1.00000
  O48 O 0.03345 0.72184 0.00292 1.00000
  O49 O 0.04394 0.36176 0.40241 1.00000
  O50 O 0.04394 0.13824 0.90241 1.00000
  O51 O 0.95606 0.63824 0.59759 1.00000
  O52 O 0.95606 0.86176 0.09759 1.00000
  O53 O 0.14031 0.09605 0.53407 1.00000
  O54 O 0.14031 0.40395 0.03407 1.00000
  O55 O 0.85969 0.90395 0.46593 1.00000
  O56 O 0.85969 0.59605 0.96593 1.00000
  O57 O 0.36060 0.21525 0.64236 1.00000
  O58 O 0.36060 0.28475 0.14236 1.00000
  O59 O 0.63940 0.78475 0.35764 1.00000
  O60 O 0.63940 0.71525 0.85764 1.00000
  O61 O 0.03196 0.39490 0.58658 1.00000
  O62 O 0.03196 0.10510 0.08658 1.00000
  O63 O 0.96804 0.60510 0.41342 1.00000
  O64 O 0.96804 0.89490 0.91342 1.00000
  O65 O 0.81759 0.14112 0.66457 1.00000
  O66 O 0.81759 0.35888 0.16457 1.00000
  O67 O 0.18241 0.85888 0.33543 1.00000
  O68 O 0.18241 0.64112 0.83543 1.00000
  O69 O 0.51196 0.41755 0.90884 1.00000
  O70 O 0.51196 0.08245 0.40884 1.00000
  O71 O 0.48804 0.58245 0.09116 1.00000
  O72 O 0.48804 0.91755 0.59116 1.00000
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