Rb2SbN2(O2F)3

Alexandria ALEX

Alex-ID: agm005288138 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula

Rb2SbN2(O2F)3

Alex-ID

agm005288138

Elements

Sites

Space group

P2_1 (#4)

Crystal system

monoclinic

Volume

997.55

Å³

Cell a

7.6070

Cell b

11.5579

Cell c

11.7429

α angle

104.94

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb2SbN2(O2F)3

8.00 · 14.3%

4.00 · 7.1%

8.00 · 14.3%

24.00 · 42.9%

12.00 · 21.4%

Energy & Stability

Energy above hull

0.0357

eV/atom

Formation energy

-1.8548

eV/atom

Corrected total energy

-327.7640

Raw total energy

-310.9090

Electronic Structure

Indirect band gap

2.7292

Direct band gap

2.7375

DOS at Fermi level

0.0000

Total magnetisation

0.1076

μB

Additional Information

Prototype ID

AB2C2D3E6_0_spg4

Decomposition

Rb2Sb2OF10 RbSb5O13 NO2 RbN4F RbNO3

Computed at

2024-10-15 02:12:49

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: agm005288138).

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 agm005288138
data_agm005288138
_cell_length_a     7.60701
_cell_length_b     11.55785
_cell_length_c     11.74287
_cell_angle_alpha  104.93792
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       997.55137
_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 0.23164 0.44232 0.34362 1.00000
  Rb2 Rb 0.25207 0.44664 0.86343 1.00000
  Rb3 Rb 0.46777 0.12654 0.06543 1.00000
  Rb4 Rb 0.48501 0.15966 0.49966 1.00000
  Rb5 Rb 0.73164 0.55768 0.65638 1.00000
  Rb6 Rb 0.75207 0.55336 0.13657 1.00000
  Rb7 Rb 0.96777 0.87346 0.93457 1.00000
  Rb8 Rb 0.98501 0.84034 0.50034 1.00000
  Sb1 Sb 0.04649 0.10345 0.30264 1.00000
  Sb2 Sb 0.25470 0.71357 0.17171 1.00000
  Sb3 Sb 0.54649 0.89655 0.69736 1.00000
  Sb4 Sb 0.75470 0.28643 0.82829 1.00000
  N1 N 0.18450 0.61001 0.66021 1.00000
  N2 N 0.23229 0.08422 0.77088 1.00000
  N3 N 0.47184 0.76001 0.95615 1.00000
  N4 N 0.48609 0.72914 0.43307 1.00000
  N5 N 0.68450 0.38999 0.33979 1.00000
  N6 N 0.73229 0.91578 0.22912 1.00000
  N7 N 0.97184 0.23999 0.04385 1.00000
  N8 N 0.98609 0.27086 0.56693 1.00000
  O1 O 0.09319 0.24041 0.11673 1.00000
  O2 O 0.10733 0.62015 0.56706 1.00000
  O3 O 0.11605 0.27820 0.50060 1.00000
  O4 O 0.10460 0.64001 0.75864 1.00000
  O5 O 0.16114 0.18500 0.79209 1.00000
  O6 O 0.22287 0.01818 0.84126 1.00000
  O7 O 0.31968 0.04602 0.67384 1.00000
  O8 O 0.33918 0.56852 0.65474 1.00000
  O9 O 0.37186 0.84807 0.99216 1.00000
  O10 O 0.37746 0.81358 0.46432 1.00000
  O11 O 0.44990 0.66586 0.99538 1.00000
  O12 O 0.46784 0.65033 0.33572 1.00000
  O13 O 0.59319 0.75959 0.88327 1.00000
  O14 O 0.60733 0.37985 0.43294 1.00000
  O15 O 0.61605 0.72180 0.49940 1.00000
  O16 O 0.60460 0.35999 0.24136 1.00000
  O17 O 0.66114 0.81500 0.20791 1.00000
  O18 O 0.72287 0.98182 0.15874 1.00000
  O19 O 0.81968 0.95398 0.32616 1.00000
  O20 O 0.83918 0.43148 0.34526 1.00000
  O21 O 0.87186 0.15193 0.00784 1.00000
  O22 O 0.87746 0.18642 0.53568 1.00000
  O23 O 0.94990 0.33414 0.00462 1.00000
  O24 O 0.96784 0.34967 0.66428 1.00000
  F1 F 0.06553 0.68387 0.05081 1.00000
  F2 F 0.06543 0.67489 0.27705 1.00000
  F3 F 0.11280 0.96442 0.17033 1.00000
  F4 F 0.15711 0.01676 0.40766 1.00000
  F5 F 0.29393 0.16322 0.28833 1.00000
  F6 F 0.29880 0.53911 0.12742 1.00000
  F7 F 0.56553 0.31613 0.94919 1.00000
  F8 F 0.56543 0.32511 0.72295 1.00000
  F9 F 0.61280 0.03558 0.82967 1.00000
  F10 F 0.65711 0.98324 0.59234 1.00000
  F11 F 0.79393 0.83678 0.71167 1.00000
  F12 F 0.79880 0.46089 0.87258 1.00000

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