Rb6Ba3Nb12(Si2O13)4

Alexandria ALEX

Alex-ID: agm010664270 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula

Rb6Ba3Nb12(Si2O13)4

Alex-ID

agm010664270

Elements

Sites

Space group

Pm (#6)

Crystal system

monoclinic

Volume

1,192.79

Å³

Cell a

15.9373

Cell b

8.1331

Cell c

9.2022

α angle

90.06

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb6Ba3Nb12(Si2O13)4

6.00 · 7.4%

3.00 · 3.7%

12.00 · 14.8%

8.00 · 9.9%

52.00 · 64.2%

Energy & Stability

Energy above hull

0.0116

eV/atom

Formation energy

-3.1124

eV/atom

Corrected total energy

-685.7228

Raw total energy

-649.2037

Electronic Structure

Indirect band gap

2.8048

Direct band gap

2.8057

DOS at Fermi level

0.0000

Total magnetisation

-0.0001

μB

Additional Information

Prototype ID

A3B6C8D12E52_0_spg25

Decomposition

RbNbSiO5 Ba3Nb6(Si2O13)2 BaNb2O6

Computed at

2024-08-25 00:02:04.226144

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: agm010664270).

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

Loading 3D structure…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010664270
data_agm010664270
_cell_length_a     15.93731
_cell_length_b     8.13314
_cell_length_c     9.20221
_cell_angle_alpha  90.06277
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1192.79211
_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 0.50000 0.49813 0.09244 1.00000
  Rb2 Rb 0.50000 0.99716 0.10972 1.00000
  Rb3 Rb 0.80288 0.99916 0.20219 1.00000
  Rb4 Rb 0.19712 0.99916 0.20219 1.00000
  Rb5 Rb 0.79680 0.49855 0.20378 1.00000
  Rb6 Rb 0.20320 0.49855 0.20378 1.00000
  Ba1 Ba 0.29880 0.50058 0.70105 1.00000
  Ba2 Ba 0.70120 0.50058 0.70105 1.00000
  Ba3 Ba 0.00000 0.49608 0.60336 1.00000
  Nb1 Nb 0.00000 0.77457 0.24832 1.00000
  Nb2 Nb 0.50000 0.27317 0.73245 1.00000
  Nb3 Nb 0.50000 0.77901 0.73410 1.00000
  Nb4 Nb 0.11842 0.22328 0.88082 1.00000
  Nb5 Nb 0.11622 0.72808 0.88679 1.00000
  Nb6 Nb 0.88158 0.22328 0.88082 1.00000
  Nb7 Nb 0.00000 0.27302 0.23986 1.00000
  Nb8 Nb 0.62068 0.22835 0.37857 1.00000
  Nb9 Nb 0.37997 0.73164 0.37833 1.00000
  Nb10 Nb 0.62003 0.73164 0.37833 1.00000
  Nb11 Nb 0.37932 0.22835 0.37857 1.00000
  Nb12 Nb 0.88378 0.72808 0.88679 1.00000
  Si1 Si 0.16577 0.80112 0.51024 1.00000
  Si2 Si 0.16521 0.20167 0.50875 1.00000
  Si3 Si 0.33223 0.80002 0.98988 1.00000
  Si4 Si 0.66777 0.80002 0.98988 1.00000
  Si5 Si 0.33119 0.20356 0.99022 1.00000
  Si6 Si 0.66881 0.20356 0.99022 1.00000
  Si7 Si 0.83423 0.80112 0.51024 1.00000
  Si8 Si 0.83479 0.20167 0.50875 1.00000
  O1 O 0.08641 0.76023 0.09094 1.00000
  O2 O 0.09083 0.26668 0.40024 1.00000
  O3 O 0.09070 0.73396 0.40285 1.00000
  O4 O 0.25559 0.74314 0.44081 1.00000
  O5 O 0.25558 0.26296 0.44332 1.00000
  O6 O 0.16234 0.00151 0.51873 1.00000
  O7 O 0.41174 0.25244 0.58442 1.00000
  O8 O 0.41245 0.75242 0.58457 1.00000
  O9 O 0.58755 0.75242 0.58457 1.00000
  O10 O 0.15130 0.28776 0.66757 1.00000
  O11 O 0.15383 0.71405 0.66767 1.00000
  O12 O 0.50000 0.50063 0.73372 1.00000
  O13 O 0.50000 0.00291 0.75982 1.00000
  O14 O 0.00000 0.76246 0.82100 1.00000
  O15 O 0.13410 0.00081 0.87359 1.00000
  O16 O 0.86590 0.00081 0.87359 1.00000
  O17 O 0.11139 0.50215 0.88393 1.00000
  O18 O 0.88861 0.50215 0.88393 1.00000
  O19 O 0.40728 0.27468 0.89090 1.00000
  O20 O 0.59272 0.27468 0.89090 1.00000
  O21 O 0.40836 0.72941 0.88935 1.00000
  O22 O 0.59164 0.72941 0.88935 1.00000
  O23 O 0.24259 0.28047 0.93265 1.00000
  O24 O 0.24374 0.72139 0.93534 1.00000
  O25 O 0.75626 0.72139 0.93534 1.00000
  O26 O 0.75741 0.28047 0.93265 1.00000
  O27 O 0.32881 0.00176 0.98012 1.00000
  O28 O 0.67119 0.00176 0.98012 1.00000
  O29 O 0.08626 0.24060 0.08724 1.00000
  O30 O 0.91374 0.24060 0.08724 1.00000
  O31 O 0.91359 0.76023 0.09094 1.00000
  O32 O 0.34617 0.25421 0.16081 1.00000
  O33 O 0.34822 0.75130 0.16044 1.00000
  O34 O 0.65383 0.25421 0.16081 1.00000
  O35 O 0.65178 0.75130 0.16044 1.00000
  O36 O 0.00000 0.49952 0.24523 1.00000
  O37 O 0.00000 0.99923 0.26434 1.00000
  O38 O 0.50000 0.24636 0.32741 1.00000
  O39 O 0.50000 0.75270 0.32713 1.00000
  O40 O 0.37189 0.00289 0.36757 1.00000
  O41 O 0.62811 0.00289 0.36757 1.00000
  O42 O 0.37460 0.50354 0.37601 1.00000
  O43 O 0.62540 0.50354 0.37601 1.00000
  O44 O 0.90917 0.26668 0.40024 1.00000
  O45 O 0.90930 0.73396 0.40285 1.00000
  O46 O 0.74442 0.26296 0.44332 1.00000
  O47 O 0.74441 0.74314 0.44081 1.00000
  O48 O 0.83766 0.00151 0.51873 1.00000
  O49 O 0.58826 0.25244 0.58442 1.00000
  O50 O 0.84870 0.28776 0.66757 1.00000
  O51 O 0.84617 0.71405 0.66767 1.00000
  O52 O 0.00000 0.23765 0.82025 1.00000

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