SbH5(OF3)2

Alexandria ALEX

Alex-ID: agm005271027 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

SbH5(OF3)2

Alex-ID

agm005271027

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

334.14

Å³

Cell a

6.7662

Cell b

7.6499

Cell c

8.1679

α angle

116.56

β angle

94.12

γ angle

112.44

Composition

Element Composition (atomic fraction)

Composition Info

Formula

SbH5(OF3)2

2.00 · 7.1%

10.00 · 35.7%

4.00 · 14.3%

12.00 · 42.9%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.0632

eV/atom

Corrected total energy

-135.2905

Raw total energy

-132.4813

Electronic Structure

Indirect band gap

4.3157

Direct band gap

4.3761

DOS at Fermi level

0.0000

Total magnetisation

0.0876

μB

Additional Information

Prototype ID

AB2C5D6_41_spg2

Decomposition

SbH5(OF3)2

Computed at

2024-10-19 02:11:59

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: agm005271027).

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 agm005271027
data_agm005271027
_cell_length_a     6.76618
_cell_length_b     7.64992
_cell_length_c     8.16791
_cell_angle_alpha  116.56029
_cell_angle_beta   94.12032
_cell_angle_gamma  112.44290
_cell_volume       334.13594
_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
  Sb1 Sb 0.78972 0.55512 0.75489 1.00000
  Sb2 Sb 0.21115 0.44383 0.24151 1.00000
  H1 H 0.41973 0.86943 0.73351 1.00000
  H2 H 0.58271 0.12891 0.26162 1.00000
  H3 H 0.53810 0.13313 0.85575 1.00000
  H4 H 0.46493 0.86581 0.14016 1.00000
  H5 H 0.07014 0.14620 0.76435 1.00000
  H6 H 0.92782 0.85538 0.23491 1.00000
  H7 H 0.00137 0.00534 0.50408 1.00000
  H8 H 0.10980 0.29528 0.66993 1.00000
  H9 H 0.88304 0.70582 0.32804 1.00000
  H10 H 0.50036 0.99902 0.99531 1.00000
  O1 O 0.11329 0.16131 0.65622 1.00000
  O2 O 0.88404 0.84157 0.34308 1.00000
  O3 O 0.43801 0.99795 0.85409 1.00000
  O4 O 0.56405 0.00055 0.14096 1.00000
  F1 F 0.53601 0.59801 0.80463 1.00000
  F2 F 0.46492 0.40080 0.19169 1.00000
  F3 F 0.04817 0.51132 0.71022 1.00000
  F4 F 0.95267 0.48688 0.28545 1.00000
  F5 F 0.86599 0.74732 0.65572 1.00000
  F6 F 0.13586 0.25213 0.34115 1.00000
  F7 F 0.97180 0.79584 0.00949 1.00000
  F8 F 0.02958 0.20179 0.98656 1.00000
  F9 F 0.61129 0.30220 0.50450 1.00000
  F10 F 0.39001 0.69718 0.49191 1.00000
  F11 F 0.72174 0.35801 0.85351 1.00000
  F12 F 0.27918 0.63948 0.14166 1.00000

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