Np11O20

Alexandria ALEX

Alex-ID: agm007752277 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Np11O20

Alex-ID

agm007752277

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

441.89

Å³

Cell a

6.6629

Cell b

6.6869

Cell c

10.1219

α angle

96.02

β angle

90.22

γ angle

99.76

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Np11O20

11.00 · 35.5%

20.00 · 64.5%

Energy & Stability

Energy above hull

0.0323

eV/atom

Formation energy

-3.4534

eV/atom

Corrected total energy

-348.5661

Raw total energy

-334.5203

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0002

DOS at Fermi level

76.6785

Total magnetisation

23.5815

μB

Additional Information

Prototype ID

A11B20_0_spg2

Decomposition

Np7O12 NpO2

Computed at

2025-02-09 07:19:18.439248

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: agm007752277).

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 agm007752277
data_agm007752277
_cell_length_a     6.66286
_cell_length_b     6.68685
_cell_length_c     10.12185
_cell_angle_alpha  96.01540
_cell_angle_beta   90.22232
_cell_angle_gamma  99.75706
_cell_volume       441.88663
_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 0.00000 0.00000 0.00000 1.00000
  Np2 Np 0.17924 0.09898 0.36439 1.00000
  Np3 Np 0.82076 0.90102 0.63561 1.00000
  Np4 Np 0.11104 0.55203 0.17145 1.00000
  Np5 Np 0.88896 0.44797 0.82855 1.00000
  Np6 Np 0.27308 0.63918 0.52823 1.00000
  Np7 Np 0.72692 0.36082 0.47177 1.00000
  Np8 Np 0.36118 0.14989 0.72403 1.00000
  Np9 Np 0.63882 0.85011 0.27597 1.00000
  Np10 Np 0.47221 0.73573 0.91677 1.00000
  Np11 Np 0.52779 0.26427 0.08323 1.00000
  O1 O 0.13255 0.65753 0.96288 1.00000
  O2 O 0.86745 0.34247 0.03712 1.00000
  O3 O 0.03439 0.15794 0.79689 1.00000
  O4 O 0.96561 0.84206 0.20311 1.00000
  O5 O 0.04797 0.42738 0.37226 1.00000
  O6 O 0.95203 0.57262 0.62774 1.00000
  O7 O 0.15502 0.94487 0.56477 1.00000
  O8 O 0.84498 0.05513 0.43523 1.00000
  O9 O 0.33814 0.03259 0.93008 1.00000
  O10 O 0.66186 0.96741 0.06992 1.00000
  O11 O 0.19860 0.22214 0.15431 1.00000
  O12 O 0.80140 0.77786 0.84569 1.00000
  O13 O 0.30787 0.79637 0.33697 1.00000
  O14 O 0.69213 0.20363 0.66303 1.00000
  O15 O 0.36771 0.32842 0.53842 1.00000
  O16 O 0.63229 0.67158 0.46158 1.00000
  O17 O 0.46390 0.82295 0.70223 1.00000
  O18 O 0.53610 0.17705 0.29777 1.00000
  O19 O 0.46491 0.59049 0.12521 1.00000
  O20 O 0.53509 0.40951 0.87479 1.00000

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