SmB7(HO2)8

Alexandria ALEX

Alex-ID: agm005254704 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

SmB7(HO2)8

Alex-ID

agm005254704

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

606.89

Å³

Cell a

6.8749

Cell b

7.2271

Cell c

12.7221

α angle

95.83

β angle

97.62

γ angle

102.19

Composition

Element Composition (atomic fraction)

Composition Info

Formula

SmB7(HO2)8

2.00 · 3.1%

14.00 · 21.9%

16.00 · 25.0%

32.00 · 50.0%

Energy & Stability

Energy above hull

0.0045

eV/atom

Formation energy

-2.4138

eV/atom

Corrected total energy

-467.9150

Raw total energy

-445.4418

Electronic Structure

Indirect band gap

5.7095

Direct band gap

5.7115

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB7C8D16_2_spg2

Decomposition

B(HO)3 SmB6(HO4)3 SmBO3

Computed at

2024-10-05 11:13:19

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: agm005254704).

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 agm005254704
data_agm005254704
_cell_length_a     6.87490
_cell_length_b     7.22714
_cell_length_c     12.72215
_cell_angle_alpha  95.83122
_cell_angle_beta   97.62291
_cell_angle_gamma  102.19295
_cell_volume       606.88674
_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 0.77697 0.76279 0.54512 1.00000
  Sm2 Sm 0.22303 0.23721 0.45488 1.00000
  B1 B 0.68804 0.69360 0.29617 1.00000
  B2 B 0.31196 0.30640 0.70383 1.00000
  B3 B 0.65067 0.38583 0.63178 1.00000
  B4 B 0.34933 0.61417 0.36822 1.00000
  B5 B 0.92799 0.18214 0.63499 1.00000
  B6 B 0.07201 0.81786 0.36501 1.00000
  B7 B 0.26166 0.75852 0.54027 1.00000
  B8 B 0.73834 0.24148 0.45973 1.00000
  B9 B 0.57551 0.61394 0.77212 1.00000
  B10 B 0.42449 0.38606 0.22788 1.00000
  B11 B 0.89625 0.97107 0.22578 1.00000
  B12 B 0.10375 0.02893 0.77422 1.00000
  B13 B 0.71666 0.33960 0.97844 1.00000
  B14 B 0.28334 0.66040 0.02156 1.00000
  H1 H 0.11537 0.57402 0.63341 1.00000
  H2 H 0.88463 0.42598 0.36659 1.00000
  H3 H 0.79472 0.28810 0.77207 1.00000
  H4 H 0.20528 0.71190 0.22793 1.00000
  H5 H 0.47147 0.98555 0.62970 1.00000
  H6 H 0.52853 0.01445 0.37030 1.00000
  H7 H 0.06156 0.14078 0.14390 1.00000
  H8 H 0.93844 0.85922 0.85610 1.00000
  H9 H 0.59750 0.77298 0.91464 1.00000
  H10 H 0.40250 0.22702 0.08536 1.00000
  H11 H 0.73355 0.46767 0.12965 1.00000
  H12 H 0.26645 0.53233 0.87035 1.00000
  H13 H 0.44116 0.19555 0.89975 1.00000
  H14 H 0.55884 0.80445 0.10025 1.00000
  H15 H 0.96282 0.41570 0.90998 1.00000
  H16 H 0.03718 0.58430 0.09002 1.00000
  O1 O 0.55366 0.72639 0.37440 1.00000
  O2 O 0.44634 0.27361 0.62560 1.00000
  O3 O 0.71642 0.84338 0.22532 1.00000
  O4 O 0.28358 0.15662 0.77468 1.00000
  O5 O 0.82630 0.10801 0.52546 1.00000
  O6 O 0.17370 0.89199 0.47454 1.00000
  O7 O 0.68194 0.58144 0.68861 1.00000
  O8 O 0.31806 0.41856 0.31139 1.00000
  O9 O 0.70681 0.40952 0.52729 1.00000
  O10 O 0.29319 0.59048 0.47271 1.00000
  O11 O 0.60546 0.50878 0.22522 1.00000
  O12 O 0.39454 0.49122 0.77478 1.00000
  O13 O 0.10758 0.69677 0.60786 1.00000
  O14 O 0.89242 0.30323 0.39214 1.00000
  O15 O 0.94415 0.01583 0.69013 1.00000
  O16 O 0.05585 0.98417 0.30987 1.00000
  O17 O 0.79442 0.28615 0.69125 1.00000
  O18 O 0.20558 0.71385 0.30875 1.00000
  O19 O 0.46451 0.85400 0.59894 1.00000
  O20 O 0.53549 0.14600 0.40106 1.00000
  O21 O 0.87755 0.69036 0.36616 1.00000
  O22 O 0.12245 0.30964 0.63384 1.00000
  O23 O 0.91987 0.07534 0.14380 1.00000
  O24 O 0.08013 0.92466 0.85620 1.00000
  O25 O 0.66452 0.76319 0.85009 1.00000
  O26 O 0.33548 0.23681 0.14991 1.00000
  O27 O 0.81686 0.45291 0.07143 1.00000
  O28 O 0.18314 0.54709 0.92857 1.00000
  O29 O 0.51985 0.24490 0.97243 1.00000
  O30 O 0.48015 0.75510 0.02757 1.00000
  O31 O 0.82148 0.33100 0.89299 1.00000
  O32 O 0.17852 0.66900 0.10701 1.00000

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