Ba2FeH8S2Br(O6F)2

Alexandria ALEX

Alex-ID: agm006252151 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Ba2FeH8S2Br(O6F)2

Alex-ID

agm006252151

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

391.99

Å³

Cell a

7.0590

Cell b

7.2907

Cell c

8.9414

α angle

113.69

β angle

111.50

γ angle

82.48

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba2FeH8S2Br(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

0.0156

eV/atom

Formation energy

-2.0803

eV/atom

Corrected total energy

-168.7429

Raw total energy

-156.2555

Electronic Structure

Indirect band gap

2.3354

Direct band gap

2.3354

DOS at Fermi level

0.0000

Total magnetisation

5.0613

μB

Additional Information

Prototype ID

ABC2D2E2F8G12_0_spg87

Decomposition

FeH4(BrO)2 FeH6(OF)3 BaSO4 H2O Br

Computed at

2025-01-22 16:32:25

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: agm006252151).

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 agm006252151
data_agm006252151
_cell_length_a     7.05895
_cell_length_b     7.29074
_cell_length_c     8.94136
_cell_angle_alpha  113.68962
_cell_angle_beta   111.50304
_cell_angle_gamma  82.48469
_cell_volume       391.98837
_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
  Ba1 Ba 0.30988 0.28970 0.56076 1.00000
  Ba2 Ba 0.68998 0.71032 0.43922 1.00000
  Fe1 Fe 0.00013 0.99998 0.00001 1.00000
  H1 H 0.21568 0.82296 0.79054 1.00000
  H2 H 0.67026 0.21351 0.03445 1.00000
  H3 H 0.84418 0.63259 0.88915 1.00000
  H4 H 0.05217 0.28257 0.89761 1.00000
  H5 H 0.78441 0.17685 0.20944 1.00000
  H6 H 0.32996 0.78633 0.96553 1.00000
  H7 H 0.15572 0.36751 0.11082 1.00000
  H8 H 0.94767 0.71746 0.10234 1.00000
  S1 S 0.19227 0.71173 0.43619 1.00000
  S2 S 0.80758 0.28841 0.56385 1.00000
  Br1 Br 0.50010 0.49992 0.99999 1.00000
  O1 O 0.33296 0.88624 0.51268 1.00000
  O2 O 0.15081 0.67914 0.57770 1.00000
  O3 O 0.00733 0.25862 0.68628 1.00000
  O4 O 0.70584 0.47168 0.65356 1.00000
  O5 O 0.66696 0.11387 0.48750 1.00000
  O6 O 0.84901 0.32080 0.42224 1.00000
  O7 O 0.99256 0.74169 0.31383 1.00000
  O8 O 0.29395 0.52849 0.34635 1.00000
  O9 O 0.24721 0.88515 0.91946 1.00000
  O10 O 0.75299 0.11468 0.08053 1.00000
  O11 O 0.94669 0.72552 0.99335 1.00000
  O12 O 0.05341 0.27437 0.00662 1.00000
  F1 F 0.17392 0.07042 0.23418 1.00000
  F2 F 0.82638 0.92948 0.76582 1.00000

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