Rb2Sc(NO3)5

Alexandria ALEX

Alex-ID: agm005228935 · Space group: P3_121 (#152)

Alexandria Database API

Basic Information

Formula

Rb2Sc(NO3)5

Alex-ID

agm005228935

Elements

Sites

Space group

P3_121 (#152)

Crystal system

trigonal

Volume

1,068.03

Å³

Cell a

11.3194

Cell b

11.3194

Cell c

9.6251

α angle

90.00

β angle

90.00

γ angle

120.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb2Sc(NO3)5

6.00 · 8.7%

3.00 · 4.3%

15.00 · 21.7%

45.00 · 65.2%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.5096

eV/atom

Corrected total energy

-471.3658

Raw total energy

-439.7628

Electronic Structure

Indirect band gap

3.1648

Direct band gap

3.1817

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C5D15_8_spg152

Decomposition

Rb2Sc(NO3)5

Computed at

2023-01-01 22:41:51.413680

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: agm005228935).

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 agm005228935
data_agm005228935
_cell_length_a     11.31941
_cell_length_b     11.31941
_cell_length_c     9.62507
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1068.02682
_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 0.46596 1.00000 0.33333 1.00000
  Rb2 Rb 0.72598 0.72598 0.50000 1.00000
  Rb3 Rb 1.00000 0.27402 0.16667 1.00000
  Rb4 Rb 0.27402 1.00000 0.83333 1.00000
  Rb5 Rb 0.53404 0.53404 0.00000 1.00000
  Rb6 Rb 1.00000 0.46596 0.66667 1.00000
  Sc1 Sc 0.00000 0.67263 0.16667 1.00000
  Sc2 Sc 0.32737 0.32737 0.50000 1.00000
  Sc3 Sc 0.67263 0.00000 0.83333 1.00000
  N1 N 0.24443 0.67164 0.10701 1.00000
  N2 N 0.67164 0.24443 0.89299 1.00000
  N3 N 0.73727 0.09998 0.56350 1.00000
  N4 N 0.91112 0.00000 0.83333 1.00000
  N5 N 0.26273 0.36271 0.76984 1.00000
  N6 N 0.90002 0.63729 0.89683 1.00000
  N7 N 0.09998 0.73727 0.43650 1.00000
  N8 N 0.75557 0.42721 0.22632 1.00000
  N9 N 0.32836 0.57279 0.44034 1.00000
  N10 N 0.63729 0.90002 0.10317 1.00000
  N11 N 0.36271 0.26273 0.23016 1.00000
  N12 N 0.57279 0.32836 0.55966 1.00000
  N13 N 0.08888 0.08888 0.50000 1.00000
  N14 N 0.42721 0.75557 0.77368 1.00000
  N15 N 0.00000 0.91112 0.16667 1.00000
  O1 O 0.62444 0.99134 0.59503 1.00000
  O2 O 0.34258 0.18325 0.33333 1.00000
  O3 O 0.55597 0.42554 0.50946 1.00000
  O4 O 0.92064 0.80976 0.24493 1.00000
  O5 O 0.75318 0.53681 0.24837 1.00000
  O6 O 0.57446 0.13043 0.84280 1.00000
  O7 O 0.37760 0.23452 0.11002 1.00000
  O8 O 0.46319 0.21636 0.58170 1.00000
  O9 O 0.00000 0.01938 0.16667 1.00000
  O10 O 0.07936 0.88912 0.08841 1.00000
  O11 O 0.15932 0.81675 0.33334 1.00000
  O12 O 0.63310 0.00866 0.07164 1.00000
  O13 O 0.31228 0.65832 0.75108 1.00000
  O14 O 0.86957 0.44403 0.17613 1.00000
  O15 O 0.80976 0.92064 0.75507 1.00000
  O16 O 0.44403 0.86957 0.82387 1.00000
  O17 O 0.14308 0.76548 0.55664 1.00000
  O18 O 0.00866 0.63310 0.92836 1.00000
  O19 O 0.65832 0.31228 0.24892 1.00000
  O20 O 0.23452 0.37760 0.88998 1.00000
  O21 O 0.53681 0.75318 0.75163 1.00000
  O22 O 0.88912 0.07936 0.91159 1.00000
  O23 O 0.18325 0.34258 0.66667 1.00000
  O24 O 0.42554 0.55597 0.49054 1.00000
  O25 O 0.34168 0.65396 0.08441 1.00000
  O26 O 0.13043 0.57446 0.15720 1.00000
  O27 O 0.21636 0.46319 0.41830 1.00000
  O28 O 0.68772 0.34604 0.58226 1.00000
  O29 O 0.37556 0.36690 0.73831 1.00000
  O30 O 0.36690 0.37556 0.26169 1.00000
  O31 O 0.81675 0.15932 0.66666 1.00000
  O32 O 0.65396 0.34168 0.91559 1.00000
  O33 O 0.85692 0.62240 0.77669 1.00000
  O34 O 0.78364 0.24682 0.91503 1.00000
  O35 O 0.65742 0.84067 0.00000 1.00000
  O36 O 0.76548 0.14308 0.44336 1.00000
  O37 O 0.34604 0.68772 0.41774 1.00000
  O38 O 0.11088 0.19024 0.42174 1.00000
  O39 O 0.84067 0.65742 1.00000 1.00000
  O40 O 0.98062 0.98062 0.50000 1.00000
  O41 O 0.62240 0.85692 0.22331 1.00000
  O42 O 0.99134 0.62444 0.40497 1.00000
  O43 O 0.01938 0.00000 0.83333 1.00000
  O44 O 0.19024 0.11088 0.57826 1.00000
  O45 O 0.24682 0.78364 0.08497 1.00000

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