BaSr3Ca2(MoO6)2

Alexandria ALEX

Alex-ID: agm010795533 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula

BaSr3Ca2(MoO6)2

Alex-ID

agm010795533

Elements

Sites

Space group

P-4m2 (#115)

Crystal system

tetragonal

Volume

295.14

Å³

Cell a

5.9318

Cell b

5.9318

Cell c

8.3880

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

BaSr3Ca2(MoO6)2

1.00 · 5.0%

3.00 · 15.0%

2.00 · 10.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.0564

eV/atom

Formation energy

-2.8965

eV/atom

Corrected total energy

-150.0861

Raw total energy

-134.5966

Electronic Structure

Indirect band gap

2.2533

Direct band gap

2.2546

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Ba2CaMoO6 Sr2CaMoO6

Computed at

2024-04-07 20:43:13

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: agm010795533).

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 agm010795533
data_agm010795533
_cell_length_a     5.93179
_cell_length_b     5.93179
_cell_length_c     8.38801
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       295.14168
_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 0.50000 0.50000 0.50000 1.00000
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.50000 0.50000 0.00000 1.00000
  Sr3 Sr 0.00000 0.00000 0.50000 1.00000
  Ca1 Ca 0.50000 0.00000 0.25083 1.00000
  Ca2 Ca 0.00000 0.50000 0.74917 1.00000
  Mo1 Mo 0.50000 0.00000 0.75422 1.00000
  Mo2 Mo 0.00000 0.50000 0.24578 1.00000
  O1 O 0.50000 0.00000 0.52104 1.00000
  O2 O 0.00000 0.50000 0.01605 1.00000
  O3 O 0.76970 0.73269 0.24565 1.00000
  O4 O 0.26731 0.23030 0.75435 1.00000
  O5 O 0.23030 0.73269 0.24565 1.00000
  O6 O 0.73269 0.23030 0.75435 1.00000
  O7 O 0.50000 0.00000 0.98395 1.00000
  O8 O 0.00000 0.50000 0.47896 1.00000
  O9 O 0.23030 0.26731 0.24565 1.00000
  O10 O 0.73269 0.76970 0.75435 1.00000
  O11 O 0.76970 0.26731 0.24565 1.00000
  O12 O 0.26731 0.76970 0.75435 1.00000

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