Rb9Nb(VS6)2

Alexandria ALEX

Alex-ID: agm008934051 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Rb9Nb(VS6)2

Alex-ID

agm008934051

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

3,123.65

Å³

Cell a

9.6016

Cell b

14.8024

Cell c

22.3782

α angle

79.15

β angle

89.91

γ angle

89.93

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb9Nb(VS6)2

36.00 · 37.5%

4.00 · 4.2%

8.00 · 8.3%

48.00 · 50.0%

Energy & Stability

Energy above hull

0.0005

eV/atom

Formation energy

-1.5352

eV/atom

Corrected total energy

-493.5574

Raw total energy

-461.7114

Electronic Structure

Indirect band gap

1.7995

Direct band gap

1.7995

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C9D12_5_spg1

Decomposition

Rb3VS4 Rb3NbS4

Computed at

2024-11-28 05:35:34.437308

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: agm008934051).

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 agm008934051
data_agm008934051
_cell_length_a     9.60158
_cell_length_b     14.80239
_cell_length_c     22.37819
_cell_angle_alpha  79.14841
_cell_angle_beta   89.90839
_cell_angle_gamma  89.92588
_cell_volume       3123.65120
_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 0.63856 0.30588 0.55553 1.00000
  Rb2 Rb 0.64286 0.63864 0.88854 1.00000
  Rb3 Rb 0.63839 0.97257 0.22281 1.00000
  Rb4 Rb 0.14544 0.19566 0.44372 1.00000
  Rb5 Rb 0.14224 0.52516 0.77598 1.00000
  Rb6 Rb 0.14493 0.86234 0.11426 1.00000
  Rb7 Rb 0.35798 0.02438 0.77741 1.00000
  Rb8 Rb 0.35809 0.36092 0.10915 1.00000
  Rb9 Rb 0.35593 0.69433 0.44353 1.00000
  Rb10 Rb 0.85950 0.14322 0.88929 1.00000
  Rb11 Rb 0.85918 0.47134 0.22568 1.00000
  Rb12 Rb 0.85964 0.80792 0.55698 1.00000
  Rb13 Rb 0.54970 0.03993 0.58544 1.00000
  Rb14 Rb 0.55082 0.37124 0.91891 1.00000
  Rb15 Rb 0.54874 0.70598 0.25301 1.00000
  Rb16 Rb 0.05173 0.79493 0.74739 1.00000
  Rb17 Rb 0.05175 0.12736 0.08210 1.00000
  Rb18 Rb 0.05087 0.46139 0.41583 1.00000
  Rb19 Rb 0.44648 0.56744 0.60987 1.00000
  Rb20 Rb 0.44809 0.90314 0.94473 1.00000
  Rb21 Rb 0.44682 0.23376 0.27658 1.00000
  Rb22 Rb 0.95152 0.26346 0.72030 1.00000
  Rb23 Rb 0.94801 0.59590 0.05700 1.00000
  Rb24 Rb 0.95127 0.93007 0.38784 1.00000
  Rb25 Rb 0.44638 0.29067 0.74762 1.00000
  Rb26 Rb 0.44773 0.62449 0.08414 1.00000
  Rb27 Rb 0.44732 0.95810 0.41474 1.00000
  Rb28 Rb 0.95061 0.54073 0.58219 1.00000
  Rb29 Rb 0.94777 0.87658 0.91663 1.00000
  Rb30 Rb 0.95228 0.20651 0.24928 1.00000
  Rb31 Rb 0.55107 0.76849 0.72029 1.00000
  Rb32 Rb 0.54976 0.10116 0.05523 1.00000
  Rb33 Rb 0.54856 0.43439 0.38836 1.00000
  Rb34 Rb 0.05232 0.06763 0.61192 1.00000
  Rb35 Rb 0.05133 0.39859 0.94598 1.00000
  Rb36 Rb 0.05062 0.73299 0.27989 1.00000
  Nb1 Nb 0.72070 0.82827 0.07926 1.00000
  Nb2 Nb 0.72125 0.16224 0.41163 1.00000
  Nb3 Nb 0.72007 0.49477 0.74461 1.00000
  Nb4 Nb 0.21999 0.67187 0.92207 1.00000
  V1 V 0.21773 0.00475 0.25536 1.00000
  V2 V 0.21818 0.33869 0.58762 1.00000
  V3 V 0.28219 0.17175 0.92072 1.00000
  V4 V 0.28170 0.50375 0.25561 1.00000
  V5 V 0.28247 0.83846 0.58716 1.00000
  V6 V 0.78096 0.32767 0.07957 1.00000
  V7 V 0.77899 0.66235 0.41218 1.00000
  V8 V 0.78114 0.99651 0.74504 1.00000
  S1 S 0.83717 0.07117 0.49008 1.00000
  S2 S 0.83564 0.40295 0.82295 1.00000
  S3 S 0.83564 0.73658 0.15777 1.00000
  S4 S 0.32823 0.42425 0.51339 1.00000
  S5 S 0.33608 0.76402 0.84390 1.00000
  S6 S 0.32745 0.08955 0.18065 1.00000
  S7 S 0.17088 0.04483 0.95154 1.00000
  S8 S 0.17285 0.37617 0.28798 1.00000
  S9 S 0.17243 0.71105 0.61880 1.00000
  S10 S 0.66964 0.12349 0.71314 1.00000
  S11 S 0.67107 0.45498 0.04792 1.00000
  S12 S 0.66892 0.78971 0.37989 1.00000
  S13 S 0.17322 0.25768 0.84655 1.00000
  S14 S 0.17079 0.58754 0.18131 1.00000
  S15 S 0.17247 0.92294 0.51277 1.00000
  S16 S 0.67158 0.91146 0.81930 1.00000
  S17 S 0.66990 0.24248 0.15357 1.00000
  S18 S 0.66834 0.57750 0.48633 1.00000
  S19 S 0.83616 0.29751 0.37667 1.00000
  S20 S 0.83611 0.62971 0.70980 1.00000
  S21 S 0.83645 0.96329 0.04462 1.00000
  S22 S 0.32833 0.21109 0.61958 1.00000
  S23 S 0.33621 0.53695 0.95739 1.00000
  S24 S 0.32731 0.87686 0.28733 1.00000
  S25 S 0.50135 0.19336 0.44316 1.00000
  S26 S 0.50042 0.52645 0.77607 1.00000
  S27 S 0.50120 0.86019 0.11084 1.00000
  S28 S 0.01086 0.30905 0.55798 1.00000
  S29 S 0.00184 0.63952 0.88977 1.00000
  S30 S 0.00987 0.97538 0.22619 1.00000
  S31 S 0.49040 0.14174 0.89146 1.00000
  S32 S 0.48989 0.47458 0.22591 1.00000
  S33 S 0.49071 0.80898 0.55781 1.00000
  S34 S 0.98910 0.02640 0.77443 1.00000
  S35 S 0.98902 0.35704 0.10917 1.00000
  S36 S 0.98699 0.69193 0.44178 1.00000
  S37 S 0.70074 0.41641 0.66591 1.00000
  S38 S 0.70011 0.74984 0.00057 1.00000
  S39 S 0.70186 0.08337 0.33318 1.00000
  S40 S 0.20115 0.41300 0.66222 1.00000
  S41 S 0.19772 0.75033 0.00073 1.00000
  S42 S 0.20195 0.07947 0.32977 1.00000
  S43 S 0.29724 0.91324 0.66169 1.00000
  S44 S 0.29727 0.24498 0.99602 1.00000
  S45 S 0.29652 0.57930 0.32985 1.00000
  S46 S 0.79777 0.92217 0.67051 1.00000
  S47 S 0.79741 0.25358 0.00490 1.00000
  S48 S 0.79607 0.58760 0.33799 1.00000

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