BaSi(HO2)2

Alexandria ALEX

Alex-ID: agm005288537 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

BaSi(HO2)2

Alex-ID

agm005288537

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

409.33

Å³

Cell a

7.2522

Cell b

7.6675

Cell c

7.6766

α angle

84.92

β angle

92.19

γ angle

74.73

Composition

Element Composition (atomic fraction)

Composition Info

Formula

BaSi(HO2)2

4.00 · 12.5%

8.00 · 25.0%

16.00 · 50.0%

Energy & Stability

Energy above hull

0.0422

eV/atom

Formation energy

-2.6050

eV/atom

Corrected total energy

-217.9916

Raw total energy

-206.7550

Electronic Structure

Indirect band gap

4.6130

Direct band gap

4.6857

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC2D4_93_spg2

Decomposition

BaSiO3 H2O

Computed at

2024-10-04 22:07:21

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: agm005288537).

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 agm005288537
data_agm005288537
_cell_length_a     7.25218
_cell_length_b     7.66749
_cell_length_c     7.67659
_cell_angle_alpha  84.91697
_cell_angle_beta   92.19450
_cell_angle_gamma  74.73081
_cell_volume       409.33250
_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 0.07771 0.75574 0.14701 1.00000
  Ba2 Ba 0.92229 0.24426 0.85299 1.00000
  Ba3 Ba 0.39945 0.71851 0.65729 1.00000
  Ba4 Ba 0.60055 0.28149 0.34271 1.00000
  Si1 Si 0.56737 0.73960 0.17030 1.00000
  Si2 Si 0.43263 0.26040 0.82970 1.00000
  Si3 Si 0.12168 0.21966 0.32051 1.00000
  Si4 Si 0.87832 0.78034 0.67949 1.00000
  H1 H 0.75193 0.59830 0.96427 1.00000
  H2 H 0.24807 0.40170 0.03573 1.00000
  H3 H 0.30484 0.09884 0.57588 1.00000
  H4 H 0.69516 0.90116 0.42412 1.00000
  H5 H 0.04298 0.39145 0.53827 1.00000
  H6 H 0.95702 0.60855 0.46173 1.00000
  H7 H 0.37650 0.94901 0.93112 1.00000
  H8 H 0.62350 0.05099 0.06888 1.00000
  O1 O 0.67976 0.88940 0.21773 1.00000
  O2 O 0.32024 0.11060 0.78227 1.00000
  O3 O 0.00141 0.12250 0.19973 1.00000
  O4 O 0.99859 0.87750 0.80027 1.00000
  O5 O 0.72740 0.56633 0.09415 1.00000
  O6 O 0.27260 0.43367 0.90585 1.00000
  O7 O 0.39880 0.82669 0.00621 1.00000
  O8 O 0.60120 0.17331 0.99379 1.00000
  O9 O 0.97111 0.32428 0.47272 1.00000
  O10 O 0.02889 0.67572 0.52728 1.00000
  O11 O 0.21088 0.37427 0.22582 1.00000
  O12 O 0.78912 0.62573 0.77418 1.00000
  O13 O 0.46268 0.65280 0.32415 1.00000
  O14 O 0.53732 0.34720 0.67585 1.00000
  O15 O 0.29506 0.07130 0.44831 1.00000
  O16 O 0.70494 0.92870 0.55169 1.00000

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