Ba6PuSc2(MoO6)3

Alexandria ALEX

Alex-ID: agm010919307 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

Ba6PuSc2(MoO6)3

Alex-ID

agm010919307

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

443.44

Å³

Cell a

10.2920

Cell b

10.2920

Cell c

5.9324

α angle

73.11

β angle

106.89

γ angle

131.90

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba6PuSc2(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

0.0059

eV/atom

Formation energy

-3.0869

eV/atom

Corrected total energy

-252.8783

Raw total energy

-229.6441

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0065

DOS at Fermi level

8.1810

Total magnetisation

8.0000

μB

Additional Information

Prototype ID

AB2C3D6E18_8_spg12

Decomposition

BaPuO3 Ba2ScMoO6 BaMoO3

Computed at

2024-12-03 21:16:31

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: agm010919307).

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 agm010919307
data_agm010919307
_cell_length_a     10.29203
_cell_length_b     10.29203
_cell_length_c     5.93245
_cell_angle_alpha  73.10807
_cell_angle_beta   106.89193
_cell_angle_gamma  131.89579
_cell_volume       443.44462
_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 0.58195 0.92496 0.32343 1.00000
  Ba2 Ba 0.24185 0.24185 0.00000 1.00000
  Ba3 Ba 0.92496 0.58195 0.67657 1.00000
  Ba4 Ba 0.75815 0.75815 0.00000 1.00000
  Ba5 Ba 0.41805 0.07504 0.67657 1.00000
  Ba6 Ba 0.07504 0.41805 0.32343 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Sc1 Sc 0.83190 0.16810 0.83717 1.00000
  Sc2 Sc 0.16810 0.83190 0.16283 1.00000
  Mo1 Mo 0.00000 0.00000 0.50000 1.00000
  Mo2 Mo 0.66875 0.33125 0.17442 1.00000
  Mo3 Mo 0.33125 0.66875 0.82558 1.00000
  O1 O 0.57908 0.91076 0.82875 1.00000
  O2 O 0.24231 0.24231 0.50000 1.00000
  O3 O 0.91076 0.57908 0.17125 1.00000
  O4 O 0.75769 0.75769 0.50000 1.00000
  O5 O 0.42092 0.08924 0.17125 1.00000
  O6 O 0.08924 0.42092 0.82875 1.00000
  O7 O 0.24955 0.75045 0.00043 1.00000
  O8 O 0.58524 0.41476 0.34659 1.00000
  O9 O 0.92255 0.07745 0.65408 1.00000
  O10 O 0.07745 0.92255 0.34592 1.00000
  O11 O 0.41476 0.58524 0.65341 1.00000
  O12 O 0.75045 0.24955 0.99957 1.00000
  O13 O 0.92007 0.07993 0.17044 1.00000
  O14 O 0.24908 0.75092 0.50744 1.00000
  O15 O 0.58324 0.41676 0.85208 1.00000
  O16 O 0.07993 0.92007 0.82956 1.00000
  O17 O 0.41676 0.58324 0.14792 1.00000
  O18 O 0.75092 0.24908 0.49256 1.00000

Get direct link