Ba6PrSc2(MoO6)3

Alexandria ALEX

Alex-ID: agm010908353 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

Ba6PrSc2(MoO6)3

Alex-ID

agm010908353

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

451.80

Å³

Cell a

10.3159

Cell b

10.3159

Cell c

5.9527

α angle

73.90

β angle

106.10

γ angle

131.52

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba6PrSc2(MoO6)3

6.00 · 20.0%

1.00 · 3.3%

2.00 · 6.7%

3.00 · 10.0%

18.00 · 60.0%

Energy & Stability

Energy above hull

0.0139

eV/atom

Formation energy

-3.0736

eV/atom

Corrected total energy

-242.9329

Raw total energy

-219.6987

Electronic Structure

Indirect band gap

0.9449

Direct band gap

0.9747

DOS at Fermi level

-0.0185

Total magnetisation

3.0000

μB

Additional Information

Prototype ID

AB2C3D6E18_8_spg12

Decomposition

Ba2ScMoO6 Ba2PrMoO6

Computed at

2025-03-06 04:29:15

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: agm010908353).

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 agm010908353
data_agm010908353
_cell_length_a     10.31589
_cell_length_b     10.31589
_cell_length_c     5.95271
_cell_angle_alpha  73.89585
_cell_angle_beta   106.10415
_cell_angle_gamma  131.52336
_cell_volume       451.79535
_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 0.07300 0.41592 0.83012 1.00000
  Ba2 Ba 0.76450 0.76450 0.50000 1.00000
  Ba3 Ba 0.41592 0.07300 0.16988 1.00000
  Ba4 Ba 0.23550 0.23550 0.50000 1.00000
  Ba5 Ba 0.92700 0.58408 0.16988 1.00000
  Ba6 Ba 0.58408 0.92700 0.83012 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.83474 0.16526 0.33015 1.00000
  Sc2 Sc 0.16526 0.83474 0.66985 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.67033 0.32967 0.66941 1.00000
  Mo3 Mo 0.32967 0.67033 0.33059 1.00000
  O1 O 0.08505 0.42405 0.33433 1.00000
  O2 O 0.77357 0.77357 0.00000 1.00000
  O3 O 0.42405 0.08505 0.66567 1.00000
  O4 O 0.22643 0.22643 0.00000 1.00000
  O5 O 0.91495 0.57595 0.66567 1.00000
  O6 O 0.57595 0.91495 0.33433 1.00000
  O7 O 0.24456 0.75544 0.00891 1.00000
  O8 O 0.58397 0.41603 0.37456 1.00000
  O9 O 0.91557 0.08443 0.68094 1.00000
  O10 O 0.08443 0.91557 0.31906 1.00000
  O11 O 0.41603 0.58397 0.62544 1.00000
  O12 O 0.75544 0.24456 0.99109 1.00000
  O13 O 0.92248 0.07752 0.18116 1.00000
  O14 O 0.25588 0.74412 0.50048 1.00000
  O15 O 0.60189 0.39811 0.85439 1.00000
  O16 O 0.07752 0.92248 0.81884 1.00000
  O17 O 0.39811 0.60189 0.14561 1.00000
  O18 O 0.74412 0.25588 0.49952 1.00000

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