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SmB7ClO18

Alexandria ALEX

Alex-ID: agm005257004 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
SmB7ClO18
Alex-ID
agm005257004
Elements
4
Sites
108
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,385.58
ų
Cell a
8.3344
Å
Cell b
16.6905
Å
Cell c
12.9945
Å
α angle
90.00
°
β angle
129.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmB7ClO18
Sm
4.00 · 3.7%
B
28.00 · 25.9%
Cl
4.00 · 3.7%
O
72.00 · 66.7%

Energy & Stability

Energy above hull
0.1765
eV/atom
Formation energy
-2.1583
eV/atom
Corrected total energy
-800.9639
eV
Raw total energy
-750.3990
eV

Electronic Structure

Indirect band gap
0.3095
eV
Direct band gap
0.3250
eV
DOS at Fermi level
6.4042
Total magnetisation
20.2019
μB

Additional Information

Prototype ID

ABC7D18_1_spg14

Decomposition

Sm(BO2)3 ClO6 B2O3

Computed at

2024-10-04 08:23:26

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: agm005257004).

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 agm005257004
data_agm005257004
_cell_length_a     8.33442
_cell_length_b     16.69054
_cell_length_c     12.99451
_cell_angle_alpha  90.00000
_cell_angle_beta   129.95702
_cell_angle_gamma  90.00000
_cell_volume       1385.58368
_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 0.05692 0.71252 0.29296 1.00000
  Sm2 Sm 0.05692 0.78748 0.79296 1.00000
  Sm3 Sm 0.94308 0.28748 0.70704 1.00000
  Sm4 Sm 0.94308 0.21252 0.20704 1.00000
  B1 B 0.52799 0.70048 0.66609 1.00000
  B2 B 0.52799 0.79952 0.16609 1.00000
  B3 B 0.47201 0.29952 0.33391 1.00000
  B4 B 0.47201 0.20048 0.83391 1.00000
  B5 B 0.42681 0.71285 0.28911 1.00000
  B6 B 0.42681 0.78715 0.78911 1.00000
  B7 B 0.57319 0.28715 0.71089 1.00000
  B8 B 0.57319 0.21285 0.21089 1.00000
  B9 B 0.78898 0.70977 0.92606 1.00000
  B10 B 0.78898 0.79023 0.42606 1.00000
  B11 B 0.21102 0.29023 0.07394 1.00000
  B12 B 0.21102 0.20977 0.57394 1.00000
  B13 B 0.62961 0.75514 0.02955 1.00000
  B14 B 0.62961 0.74486 0.52955 1.00000
  B15 B 0.37039 0.24486 0.97045 1.00000
  B16 B 0.37039 0.25514 0.47045 1.00000
  B17 B 0.15710 0.74035 0.55904 1.00000
  B18 B 0.15710 0.75965 0.05904 1.00000
  B19 B 0.84290 0.25965 0.44096 1.00000
  B20 B 0.84290 0.24035 0.94096 1.00000
  B21 B 0.30901 0.56916 0.24335 1.00000
  B22 B 0.30901 0.93084 0.74335 1.00000
  B23 B 0.69099 0.43084 0.75665 1.00000
  B24 B 0.69099 0.06916 0.25665 1.00000
  B25 B 0.69881 0.58148 0.80761 1.00000
  B26 B 0.69881 0.91852 0.30761 1.00000
  B27 B 0.30119 0.41852 0.19239 1.00000
  B28 B 0.30119 0.08148 0.69239 1.00000
  Cl1 Cl 0.13790 0.92837 0.27460 1.00000
  Cl2 Cl 0.13790 0.57163 0.77460 1.00000
  Cl3 Cl 0.86210 0.07163 0.72540 1.00000
  Cl4 Cl 0.86210 0.42837 0.22540 1.00000
  O1 O 0.79739 0.72947 0.04084 1.00000
  O2 O 0.79739 0.77053 0.54084 1.00000
  O3 O 0.20261 0.27053 0.95916 1.00000
  O4 O 0.20261 0.22947 0.45916 1.00000
  O5 O 0.30572 0.71792 0.54923 1.00000
  O6 O 0.30572 0.78208 0.04923 1.00000
  O7 O 0.69428 0.28208 0.45077 1.00000
  O8 O 0.69428 0.21792 0.95077 1.00000
  O9 O 0.44435 0.72470 0.40816 1.00000
  O10 O 0.44435 0.77530 0.90816 1.00000
  O11 O 0.55565 0.27530 0.59184 1.00000
  O12 O 0.55565 0.22470 0.09184 1.00000
  O13 O 0.21078 0.73976 0.17962 1.00000
  O14 O 0.21078 0.76024 0.67962 1.00000
  O15 O 0.78922 0.26024 0.82038 1.00000
  O16 O 0.78922 0.23976 0.32038 1.00000
  O17 O 0.56342 0.61623 0.68333 1.00000
  O18 O 0.56342 0.88377 0.18333 1.00000
  O19 O 0.43658 0.38377 0.31667 1.00000
  O20 O 0.43658 0.11623 0.81667 1.00000
  O21 O 0.95649 0.74415 0.43923 1.00000
  O22 O 0.95649 0.75585 0.93923 1.00000
  O23 O 0.04351 0.25585 0.56077 1.00000
  O24 O 0.04351 0.24415 0.06077 1.00000
  O25 O 0.58057 0.73777 0.79425 1.00000
  O26 O 0.58057 0.76223 0.29425 1.00000
  O27 O 0.41943 0.26223 0.20575 1.00000
  O28 O 0.41943 0.23777 0.70575 1.00000
  O29 O 0.66764 0.75849 0.14860 1.00000
  O30 O 0.66764 0.74151 0.64860 1.00000
  O31 O 0.33236 0.24151 0.85140 1.00000
  O32 O 0.33236 0.25849 0.35140 1.00000
  O33 O 0.19869 0.59209 0.28367 1.00000
  O34 O 0.19869 0.90791 0.78367 1.00000
  O35 O 0.80131 0.40791 0.71633 1.00000
  O36 O 0.80131 0.09209 0.21633 1.00000
  O37 O 0.44932 0.62809 0.27211 1.00000
  O38 O 0.44932 0.87191 0.77211 1.00000
  O39 O 0.55068 0.37191 0.72789 1.00000
  O40 O 0.55068 0.12809 0.22789 1.00000
  O41 O 0.09438 0.54343 0.47516 1.00000
  O42 O 0.09438 0.95657 0.97516 1.00000
  O43 O 0.90562 0.45657 0.52484 1.00000
  O44 O 0.90562 0.04343 0.02484 1.00000
  O45 O 0.10024 0.85695 0.32603 1.00000
  O46 O 0.10024 0.64305 0.82603 1.00000
  O47 O 0.89976 0.14305 0.67397 1.00000
  O48 O 0.89976 0.35695 0.17397 1.00000
  O49 O 0.87885 0.60457 0.30463 1.00000
  O50 O 0.87885 0.89543 0.80463 1.00000
  O51 O 0.12115 0.39543 0.69537 1.00000
  O52 O 0.12115 0.10457 0.19537 1.00000
  O53 O 0.12782 0.99888 0.33550 1.00000
  O54 O 0.12782 0.50112 0.83550 1.00000
  O55 O 0.87218 0.00112 0.66450 1.00000
  O56 O 0.87218 0.49888 0.16450 1.00000
  O57 O 0.33673 0.92119 0.30634 1.00000
  O58 O 0.33673 0.57881 0.80634 1.00000
  O59 O 0.66327 0.07881 0.69366 1.00000
  O60 O 0.66327 0.42119 0.19366 1.00000
  O61 O 0.96327 0.92807 0.12704 1.00000
  O62 O 0.96327 0.57193 0.62704 1.00000
  O63 O 0.03673 0.07193 0.87296 1.00000
  O64 O 0.03673 0.42807 0.37296 1.00000
  O65 O 0.81509 0.62589 0.92315 1.00000
  O66 O 0.81509 0.87411 0.42315 1.00000
  O67 O 0.18491 0.37411 0.07685 1.00000
  O68 O 0.18491 0.12589 0.57685 1.00000
  O69 O 0.28281 0.50049 0.18030 1.00000
  O70 O 0.28281 0.99951 0.68030 1.00000
  O71 O 0.71719 0.49951 0.81970 1.00000
  O72 O 0.71719 0.00049 0.31970 1.00000
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