Sr2InH8Se2Br(O6F)2

Alexandria ALEX

Alex-ID: agm006252145 · Space group: I4/m (#87)

Alexandria Database API

Basic Information

Formula

Sr2InH8Se2Br(O6F)2

Alex-ID

agm006252145

Elements

Sites

Space group

I4/m (#87)

Crystal system

tetragonal

Volume

397.74

Å³

Cell a

8.9561

Cell b

8.9561

Cell c

8.9561

α angle

131.22

β angle

131.22

γ angle

71.46

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr2InH8Se2Br(O6F)2

2.00 · 7.1%

1.00 · 3.6%

8.00 · 28.6%

2.00 · 7.1%

1.00 · 3.6%

12.00 · 42.9%

2.00 · 7.1%

Energy & Stability

Energy above hull

0.0361

eV/atom

Formation energy

-1.8018

eV/atom

Corrected total energy

-153.5111

Raw total energy

-145.0836

Electronic Structure

Indirect band gap

3.1640

Direct band gap

3.1841

DOS at Fermi level

0.0000

Total magnetisation

0.1353

μB

Additional Information

Prototype ID

ABC2D2E2F8G12_1_spg2

Decomposition

SrIn6H12(SeO7)4 InH11SeO10 H2O SrSeO4 In2H12(SeO5)3 SrF2 Br

Computed at

2025-02-27 08:33:39

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: agm006252145).

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 agm006252145
data_agm006252145
_cell_length_a     8.95610
_cell_length_b     8.95610
_cell_length_c     8.95610
_cell_angle_alpha  131.22256
_cell_angle_beta   131.22256
_cell_angle_gamma  71.45972
_cell_volume       397.73770
_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
  Sr1 Sr 0.70105 0.70105 0.00000 1.00000
  Sr2 Sr 0.29895 0.29895 0.00000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  H1 H 0.70798 0.16789 0.76396 1.00000
  H2 H 0.40393 0.94403 0.23604 1.00000
  H3 H 0.16789 0.40393 0.45990 1.00000
  H4 H 0.94403 0.70798 0.54010 1.00000
  H5 H 0.29202 0.83211 0.23604 1.00000
  H6 H 0.59607 0.05597 0.76396 1.00000
  H7 H 0.83211 0.59607 0.54010 1.00000
  H8 H 0.05597 0.29202 0.45990 1.00000
  Se1 Se 0.75000 0.25000 0.50000 1.00000
  Se2 Se 0.25000 0.75000 0.50000 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  O1 O 0.60090 0.01730 0.25434 1.00000
  O2 O 0.76296 0.34656 0.74566 1.00000
  O3 O 0.01730 0.76296 0.41639 1.00000
  O4 O 0.34656 0.60090 0.58361 1.00000
  O5 O 0.39910 0.98270 0.74566 1.00000
  O6 O 0.23704 0.65344 0.25434 1.00000
  O7 O 0.98270 0.23704 0.58361 1.00000
  O8 O 0.65344 0.39910 0.41639 1.00000
  O9 O 0.70621 0.05777 0.76398 1.00000
  O10 O 0.29379 0.94223 0.23602 1.00000
  O11 O 0.05777 0.29379 0.35155 1.00000
  O12 O 0.94223 0.70621 0.64845 1.00000
  F1 F 0.86045 0.86045 0.00000 1.00000
  F2 F 0.13955 0.13955 0.00000 1.00000

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