Rb2V2Mo(AsO6)2

Alexandria ALEX

Alex-ID: agm010689952 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Rb2V2Mo(AsO6)2

Alex-ID

agm010689952

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,184.35

Å³

Cell a

10.5341

Cell b

10.5795

Cell c

10.6284

α angle

90.16

β angle

90.80

γ angle

90.28

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb2V2Mo(AsO6)2

8.00 · 10.5%

4.00 · 5.3%

8.00 · 10.5%

48.00 · 63.2%

Energy & Stability

Energy above hull

0.0382

eV/atom

Formation energy

-2.1404

eV/atom

Corrected total energy

-561.8732

Raw total energy

-500.5833

Electronic Structure

Indirect band gap

1.6440

Direct band gap

1.6506

DOS at Fermi level

0.0000

Total magnetisation

16.0000

μB

Additional Information

Prototype ID

AB2C2D2E12_2_spg1

Decomposition

RbVAsO5 MoO2

Computed at

2025-03-04 03:42:28.732094

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: agm010689952).

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 agm010689952
data_agm010689952
_cell_length_a     10.53407
_cell_length_b     10.57951
_cell_length_c     10.62841
_cell_angle_alpha  90.15600
_cell_angle_beta   90.79835
_cell_angle_gamma  90.28252
_cell_volume       1184.35230
_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 0.28741 0.78061 0.79239 1.00000
  Rb2 Rb 0.22397 0.28477 0.20487 1.00000
  Rb3 Rb 0.79723 0.22653 0.69503 1.00000
  Rb4 Rb 0.69846 0.70197 0.30004 1.00000
  Rb5 Rb 0.07011 0.57179 0.56916 1.00000
  Rb6 Rb 0.42267 0.06469 0.43702 1.00000
  Rb7 Rb 0.55764 0.43904 0.92309 1.00000
  Rb8 Rb 0.93359 0.91443 0.05948 1.00000
  V1 V 0.58258 0.06988 0.08031 1.00000
  V2 V 0.90363 0.57744 0.90721 1.00000
  V3 V 0.10101 0.91299 0.40130 1.00000
  V4 V 0.40521 0.41783 0.59524 1.00000
  V5 V 0.87502 0.37802 0.36571 1.00000
  V6 V 0.62977 0.86272 0.65085 1.00000
  V7 V 0.35032 0.64277 0.13403 1.00000
  V8 V 0.15711 0.13926 0.86234 1.00000
  Mo1 Mo 0.55277 0.36741 0.27706 1.00000
  Mo2 Mo 0.88211 0.27310 0.05693 1.00000
  Mo3 Mo 0.77751 0.04664 0.37127 1.00000
  Mo4 Mo 0.95064 0.86984 0.71883 1.00000
  As1 As 0.61732 0.77255 0.95289 1.00000
  As2 As 0.71712 0.55214 0.63173 1.00000
  As3 As 0.04590 0.62974 0.21757 1.00000
  As4 As 0.37167 0.72555 0.44997 1.00000
  As5 As 0.27033 0.94817 0.12011 1.00000
  As6 As 0.46322 0.12980 0.77618 1.00000
  As7 As 0.12979 0.22728 0.55027 1.00000
  As8 As 0.21892 0.44930 0.87439 1.00000
  O1 O 0.71664 0.41562 0.25529 1.00000
  O2 O 0.95780 0.29176 0.20994 1.00000
  O3 O 0.76950 0.21441 0.40483 1.00000
  O4 O 0.79270 0.92619 0.74808 1.00000
  O5 O 0.54876 0.78470 0.80554 1.00000
  O6 O 0.73804 0.71299 0.60812 1.00000
  O7 O 0.19659 0.56740 0.21967 1.00000
  O8 O 0.40680 0.73506 0.29283 1.00000
  O9 O 0.24628 0.79647 0.06798 1.00000
  O10 O 0.31429 0.06404 0.78157 1.00000
  O11 O 0.09125 0.22457 0.70702 1.00000
  O12 O 0.24965 0.29535 0.92150 1.00000
  O13 O 0.50860 0.35483 0.43790 1.00000
  O14 O 0.82752 0.42102 0.99724 1.00000
  O15 O 0.93556 0.00207 0.32993 1.00000
  O16 O 0.99124 0.85975 0.55585 1.00000
  O17 O 0.66464 0.91812 0.00972 1.00000
  O18 O 0.56216 0.51369 0.66266 1.00000
  O19 O 0.97901 0.64711 0.07140 1.00000
  O20 O 0.34671 0.57472 0.50128 1.00000
  O21 O 0.42877 0.98176 0.12279 1.00000
  O22 O 0.53500 0.15580 0.92151 1.00000
  O23 O 0.14674 0.07923 0.48873 1.00000
  O24 O 0.05893 0.47468 0.87289 1.00000
  O25 O 0.51803 0.21984 0.19768 1.00000
  O26 O 0.74984 0.16757 0.07018 1.00000
  O27 O 0.66845 0.00287 0.24790 1.00000
  O28 O 0.98135 0.72098 0.79530 1.00000
  O29 O 0.75281 0.68511 0.95283 1.00000
  O30 O 0.80776 0.50158 0.75910 1.00000
  O31 O 0.03229 0.77528 0.28774 1.00000
  O32 O 0.23407 0.80651 0.48721 1.00000
  O33 O 0.21888 0.98354 0.26850 1.00000
  O34 O 0.47461 0.27346 0.70276 1.00000
  O35 O 0.26772 0.30652 0.51326 1.00000
  O36 O 0.27843 0.48297 0.72869 1.00000
  O37 O 0.45493 0.48201 0.20092 1.00000
  O38 O 0.98783 0.19969 0.94964 1.00000
  O39 O 0.72279 0.96104 0.50364 1.00000
  O40 O 0.05652 0.97894 0.79688 1.00000
  O41 O 0.51806 0.69288 0.05291 1.00000
  O42 O 0.77598 0.47709 0.50347 1.00000
  O43 O 0.95217 0.53900 0.31620 1.00000
  O44 O 0.49307 0.80767 0.52470 1.00000
  O45 O 0.18350 0.05086 0.02633 1.00000
  O46 O 0.55651 0.03412 0.68459 1.00000
  O47 O 0.00593 0.31442 0.48624 1.00000
  O48 O 0.30226 0.54847 0.97378 1.00000

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