Sr6Np2Sc(MoO6)3

Alexandria ALEX

Alex-ID: agm010920044 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula

Sr6Np2Sc(MoO6)3

Alex-ID

agm010920044

Elements

Sites

Space group

Cm (#8)

Crystal system

monoclinic

Volume

428.71

Å³

Cell a

10.1256

Cell b

10.1256

Cell c

5.7917

α angle

73.32

β angle

106.68

γ angle

130.45

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr6Np2Sc(MoO6)3

6.00 · 20.0%

2.00 · 6.7%

1.00 · 3.3%

3.00 · 10.0%

18.00 · 60.0%

Energy & Stability

Energy above hull

0.0123

eV/atom

Formation energy

-3.1085

eV/atom

Corrected total energy

-257.3451

Raw total energy

-234.1109

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0046

DOS at Fermi level

9.1245

Total magnetisation

11.0000

μB

Additional Information

Prototype ID

AB2C3D6E18_8_spg12

Decomposition

Sr3NpO6 SrMoO3 Sr5Np5O18 Sc2O3 Mo

Computed at

2025-03-12 05:53:11

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: agm010920044).

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 agm010920044
data_agm010920044
_cell_length_a     10.12558
_cell_length_b     10.12558
_cell_length_c     5.79165
_cell_angle_alpha  73.31989
_cell_angle_beta   106.68011
_cell_angle_gamma  130.44739
_cell_volume       428.71086
_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
  Sr1 Sr 0.10735 0.41736 0.34460 1.00000
  Sr2 Sr 0.72965 0.73273 0.99487 1.00000
  Sr3 Sr 0.41371 0.10298 0.65880 1.00000
  Sr4 Sr 0.26727 0.27035 0.99487 1.00000
  Sr5 Sr 0.89702 0.58629 0.65880 1.00000
  Sr6 Sr 0.58264 0.89265 0.34460 1.00000
  Np1 Np 0.83260 0.16740 0.83125 1.00000
  Np2 Np 0.16566 0.83434 0.16909 1.00000
  Sc1 Sc 0.49861 0.50139 0.49660 1.00000
  Mo1 Mo 0.99975 0.00025 0.49909 1.00000
  Mo2 Mo 0.66556 0.33444 0.16669 1.00000
  Mo3 Mo 0.33240 0.66760 0.83502 1.00000
  O1 O 0.08307 0.41590 0.83443 1.00000
  O2 O 0.74962 0.74709 0.50219 1.00000
  O3 O 0.41530 0.08725 0.16349 1.00000
  O4 O 0.25291 0.25038 0.50219 1.00000
  O5 O 0.91275 0.58470 0.16349 1.00000
  O6 O 0.58410 0.91693 0.83443 1.00000
  O7 O 0.22546 0.77454 0.54101 1.00000
  O8 O 0.57209 0.42791 0.87182 1.00000
  O9 O 0.89460 0.10540 0.20622 1.00000
  O10 O 0.10472 0.89528 0.79530 1.00000
  O11 O 0.43363 0.56637 0.13435 1.00000
  O12 O 0.76832 0.23168 0.45012 1.00000
  O13 O 0.93496 0.06504 0.74679 1.00000
  O14 O 0.26990 0.73010 0.09381 1.00000
  O15 O 0.60355 0.39645 0.39384 1.00000
  O16 O 0.06217 0.93783 0.24569 1.00000
  O17 O 0.40172 0.59828 0.60716 1.00000
  O18 O 0.72862 0.27138 0.91987 1.00000

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