Rb4Nd2Np(SiO4)4

Alexandria ALEX

Alex-ID: agm010897286 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Rb4Nd2Np(SiO4)4

Alex-ID

agm010897286

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

447.79

Å³

Cell a

7.0274

Cell b

7.0614

Cell c

9.9593

α angle

93.12

β angle

100.20

γ angle

111.77

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb4Nd2Np(SiO4)4

4.00 · 14.8%

2.00 · 7.4%

1.00 · 3.7%

4.00 · 14.8%

16.00 · 59.3%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-3.2043

eV/atom

Corrected total energy

-213.8960

Raw total energy

-202.6594

Electronic Structure

Indirect band gap

0.5971

Direct band gap

0.5976

DOS at Fermi level

0.0222

Total magnetisation

1.0000

μB

Additional Information

Prototype ID

AB2C4D4E16_13_spg2

Decomposition

Rb4Nd2Np(SiO4)4

Computed at

2024-12-22 19:07:59

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: agm010897286).

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 agm010897286
data_agm010897286
_cell_length_a     7.02742
_cell_length_b     7.06143
_cell_length_c     9.95927
_cell_angle_alpha  93.11550
_cell_angle_beta   100.20166
_cell_angle_gamma  111.77415
_cell_volume       447.78589
_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
  Rb1 Rb 0.95192 0.25374 0.39637 1.00000
  Rb2 Rb 0.04808 0.74626 0.60363 1.00000
  Rb3 Rb 0.83114 0.17890 0.04057 1.00000
  Rb4 Rb 0.16886 0.82110 0.95943 1.00000
  Nd1 Nd 0.51721 0.26883 0.60313 1.00000
  Nd2 Nd 0.48279 0.73117 0.39687 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.96916 0.77435 0.25984 1.00000
  Si2 Si 0.03084 0.22565 0.74016 1.00000
  Si3 Si 0.37096 0.17556 0.27145 1.00000
  Si4 Si 0.62904 0.82444 0.72855 1.00000
  O1 O 0.83144 0.64081 0.10765 1.00000
  O2 O 0.16856 0.35919 0.89235 1.00000
  O3 O 0.81864 0.81407 0.35513 1.00000
  O4 O 0.18136 0.18593 0.64487 1.00000
  O5 O 0.12118 0.66787 0.33538 1.00000
  O6 O 0.87882 0.33213 0.66462 1.00000
  O7 O 0.12101 0.00592 0.21918 1.00000
  O8 O 0.87899 0.99408 0.78082 1.00000
  O9 O 0.37672 0.36604 0.37617 1.00000
  O10 O 0.62328 0.63396 0.62383 1.00000
  O11 O 0.51122 0.07468 0.36844 1.00000
  O12 O 0.48878 0.92532 0.63156 1.00000
  O13 O 0.45278 0.24124 0.12952 1.00000
  O14 O 0.54722 0.75876 0.87048 1.00000
  O15 O 0.57219 0.35250 0.86879 1.00000
  O16 O 0.42781 0.64750 0.13121 1.00000

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