BaMo2S2O11

Alexandria ALEX

Alex-ID: agm019468091 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

BaMo2S2O11

Alex-ID

agm019468091

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

521.18

Å³

Cell a

8.1919

Cell b

8.3412

Cell c

8.7785

α angle

72.50

β angle

65.87

γ angle

79.96

Composition

Element Composition (atomic fraction)

Composition Info

Formula

BaMo2S2O11

2.00 · 6.3%

4.00 · 12.5%

22.00 · 68.8%

Energy & Stability

Energy above hull

0.1586

eV/atom

Formation energy

-2.1929

eV/atom

Corrected total energy

-242.9339

Raw total energy

-210.7057

Electronic Structure

Indirect band gap

2.3251

Direct band gap

2.3800

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C2D11_41_spg2

Decomposition

MoSO5 MoO2 BaSO4

Computed at

2025-03-05 09:42:10

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: agm019468091).

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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm019468091
data_agm019468091
_cell_length_a     8.19192
_cell_length_b     8.34122
_cell_length_c     8.77847
_cell_angle_alpha  72.49778
_cell_angle_beta   65.87123
_cell_angle_gamma  79.96066
_cell_volume       521.17673
_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 0.56548 0.22351 0.05282 1.00000
  Ba2 Ba 0.43452 0.77649 0.94718 1.00000
  Mo1 Mo 0.23090 0.40934 0.49610 1.00000
  Mo2 Mo 0.76910 0.59066 0.50390 1.00000
  Mo3 Mo 0.01698 0.98514 0.71469 1.00000
  Mo4 Mo 0.98302 0.01486 0.28531 1.00000
  S1 S 0.91220 0.58254 0.82321 1.00000
  S2 S 0.08780 0.41746 0.17679 1.00000
  S3 S 0.33736 0.80594 0.39393 1.00000
  S4 S 0.66264 0.19406 0.60607 1.00000
  O1 O 0.30508 0.42478 0.64837 1.00000
  O2 O 0.69492 0.57522 0.35163 1.00000
  O3 O 0.41710 0.33551 0.34105 1.00000
  O4 O 0.58290 0.66449 0.65895 1.00000
  O5 O 0.12061 0.19622 0.60690 1.00000
  O6 O 0.87939 0.80378 0.39310 1.00000
  O7 O 0.27983 0.65893 0.35026 1.00000
  O8 O 0.72017 0.34107 0.64974 1.00000
  O9 O 0.95878 0.53290 0.64572 1.00000
  O10 O 0.04122 0.46710 0.35428 1.00000
  O11 O 0.18711 0.86245 0.77404 1.00000
  O12 O 0.81289 0.13755 0.22596 1.00000
  O13 O 0.86044 0.03567 0.90195 1.00000
  O14 O 0.13956 0.96433 0.09805 1.00000
  O15 O 0.86795 0.77775 0.77255 1.00000
  O16 O 0.13205 0.22225 0.22745 1.00000
  O17 O 0.15163 0.91825 0.44950 1.00000
  O18 O 0.84837 0.08175 0.55050 1.00000
  O19 O 0.72980 0.51808 0.93858 1.00000
  O20 O 0.27020 0.48192 0.06142 1.00000
  O21 O 0.44927 0.90523 0.21697 1.00000
  O22 O 0.55073 0.09477 0.78303 1.00000

Get direct link