Np2ScO11

Alexandria ALEX

Alex-ID: agm012053579 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula

Np2ScO11

Alex-ID

agm012053579

Elements

Sites

Space group

C2 (#5)

Crystal system

monoclinic

Volume

446.18

Å³

Cell a

7.7688

Cell b

7.7689

Cell c

9.2825

α angle

103.65

β angle

101.97

γ angle

118.04

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Np2ScO11

4.00 · 14.3%

2.00 · 7.1%

22.00 · 78.6%

Energy & Stability

Energy above hull

0.0333

eV/atom

Formation energy

-2.6103

eV/atom

Corrected total energy

-246.5948

Raw total energy

-231.1444

Electronic Structure

Indirect band gap

0.6664

Direct band gap

0.6781

DOS at Fermi level

-0.9746

Total magnetisation

1.8985

μB

Additional Information

Prototype ID

AB2C11_77_spg5

Decomposition

ScO5 NpO3

Computed at

2024-12-11 17:51:24.557358

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: agm012053579).

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 agm012053579
data_agm012053579
_cell_length_a     7.76876
_cell_length_b     7.76888
_cell_length_c     9.28249
_cell_angle_alpha  103.64536
_cell_angle_beta   101.97486
_cell_angle_gamma  118.04145
_cell_volume       446.18230
_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
  Np1 Np 0.62795 0.87155 0.72791 1.00000
  Np2 Np 0.36418 0.10933 0.27319 1.00000
  Np3 Np 0.14361 0.40022 0.77220 1.00000
  Np4 Np 0.83616 0.59085 0.22674 1.00000
  Sc1 Sc 0.34761 0.59753 0.25007 1.00000
  Sc2 Sc 0.62550 0.37560 0.74993 1.00000
  O1 O 0.39562 0.69992 0.81259 1.00000
  O2 O 0.61540 0.29272 0.21097 1.00000
  O3 O 0.29547 0.31384 0.28261 1.00000
  O4 O 0.88715 0.08314 0.68751 1.00000
  O5 O 0.67879 0.65405 0.69941 1.00000
  O6 O 0.08200 0.90438 0.28897 1.00000
  O7 O 0.03122 0.51271 0.21719 1.00000
  O8 O 0.95466 0.47954 0.80093 1.00000
  O9 O 0.08624 0.63462 0.57316 1.00000
  O10 O 0.06145 0.01308 0.92670 1.00000
  O11 O 0.90946 0.00744 0.98135 1.00000
  O12 O 0.17503 0.95037 0.00246 1.00000
  O13 O 0.02600 0.42794 0.51885 1.00000
  O14 O 0.94747 0.67207 0.49731 1.00000
  O15 O 0.57552 0.08816 0.77607 1.00000
  O16 O 0.41712 0.89242 0.23602 1.00000
  O17 O 0.52381 0.22859 0.50707 1.00000
  O18 O 0.31195 0.29965 0.72374 1.00000
  O19 O 0.45464 0.74492 0.49701 1.00000
  O20 O 0.65657 0.68105 0.26407 1.00000
  O21 O 0.72121 0.51654 0.99295 1.00000
  O22 O 0.24822 0.45775 0.00302 1.00000

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