Rb4Li3Ta18Mo2(AsO7)12

Alexandria ALEX

Alex-ID: agm010225960 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula

Rb4Li3Ta18Mo2(AsO7)12

Alex-ID

agm010225960

Elements

Sites

123

Space group

Pm (#6)

Crystal system

monoclinic

Volume

1,857.27

Å³

Cell a

10.7349

Cell b

10.7452

Cell c

16.1019

α angle

89.58

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb4Li3Ta18Mo2(AsO7)12

4.00 · 3.3%

3.00 · 2.4%

18.00 · 14.6%

2.00 · 1.6%

12.00 · 9.8%

84.00 · 68.3%

Energy & Stability

Energy above hull

0.0044

eV/atom

Formation energy

-2.6606

eV/atom

Corrected total energy

-1,044.1617

Raw total energy

-978.1073

Electronic Structure

Indirect band gap

1.0752

Direct band gap

1.0756

DOS at Fermi level

-0.0262

Total magnetisation

1.0000

μB

Additional Information

Prototype ID

A2B3C4D12E18F84_0_spg6

Decomposition

TaAsO5 Rb2Mo3O10 Ta2Mo2O11 Li3AsO4 Rb2LiTa6(AsO8)3 MoO2

Computed at

2024-10-30 10:10:03.070332

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: agm010225960).

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 agm010225960
data_agm010225960
_cell_length_a     10.73486
_cell_length_b     10.74517
_cell_length_c     16.10189
_cell_angle_alpha  89.58240
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1857.26949
_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 0.00000 0.50005 0.00179 1.00000
  Rb2 Rb 0.50000 0.58460 0.02490 1.00000
  Rb3 Rb 0.00000 0.99549 0.50473 1.00000
  Rb4 Rb 0.50000 0.97949 0.58909 1.00000
  Li1 Li 0.50000 0.19482 0.03113 1.00000
  Li2 Li 0.50000 0.68543 0.46348 1.00000
  Li3 Li 0.50000 0.31528 0.53418 1.00000
  Ta1 Ta 0.50000 0.17614 0.21069 1.00000
  Ta2 Ta 0.82420 0.57769 0.22304 1.00000
  Ta3 Ta 0.17580 0.57769 0.22304 1.00000
  Ta4 Ta 0.82459 0.08395 0.28083 1.00000
  Ta5 Ta 0.17541 0.08395 0.28083 1.00000
  Ta6 Ta 0.50000 0.68345 0.28286 1.00000
  Ta7 Ta 0.82162 0.37305 0.42148 1.00000
  Ta8 Ta 0.17838 0.37305 0.42148 1.00000
  Ta9 Ta 0.82208 0.63815 0.58292 1.00000
  Ta10 Ta 0.17792 0.63815 0.58292 1.00000
  Ta11 Ta 0.50000 0.32471 0.71463 1.00000
  Ta12 Ta 0.82311 0.92337 0.72566 1.00000
  Ta13 Ta 0.17689 0.92337 0.72566 1.00000
  Ta14 Ta 0.82457 0.42361 0.77678 1.00000
  Ta15 Ta 0.17543 0.42361 0.77678 1.00000
  Ta16 Ta 0.50000 0.81748 0.79654 1.00000
  Ta17 Ta 0.82212 0.13435 0.91829 1.00000
  Ta18 Ta 0.17788 0.13435 0.91829 1.00000
  Mo1 Mo 0.82316 0.86655 0.08083 1.00000
  Mo2 Mo 0.17684 0.86655 0.08083 1.00000
  As1 As 0.77230 0.29073 0.11566 1.00000
  As2 As 0.22770 0.29073 0.11566 1.00000
  As3 As 0.50000 0.88709 0.11757 1.00000
  As4 As 0.50000 0.38676 0.37549 1.00000
  As5 As 0.77246 0.78984 0.38282 1.00000
  As6 As 0.22754 0.78984 0.38282 1.00000
  As7 As 0.77256 0.21138 0.61675 1.00000
  As8 As 0.22744 0.21138 0.61675 1.00000
  As9 As 0.50000 0.61647 0.62543 1.00000
  As10 As 0.50000 0.11297 0.87573 1.00000
  As11 As 0.77593 0.70816 0.88482 1.00000
  As12 As 0.22407 0.70816 0.88482 1.00000
  O1 O 0.79999 0.99565 0.99884 1.00000
  O2 O 0.20001 0.99565 0.99884 1.00000
  O3 O 0.17111 0.26442 0.01951 1.00000
  O4 O 0.82889 0.26442 0.01951 1.00000
  O5 O 0.00000 0.87894 0.07590 1.00000
  O6 O 0.62800 0.82454 0.07070 1.00000
  O7 O 0.37200 0.82454 0.07070 1.00000
  O8 O 0.50000 0.04712 0.11449 1.00000
  O9 O 0.61429 0.26702 0.12010 1.00000
  O10 O 0.38571 0.26702 0.12010 1.00000
  O11 O 0.83533 0.70279 0.14096 1.00000
  O12 O 0.16467 0.70279 0.14096 1.00000
  O13 O 0.79450 0.44674 0.13469 1.00000
  O14 O 0.20550 0.44674 0.13469 1.00000
  O15 O 0.80148 0.95141 0.17430 1.00000
  O16 O 0.19852 0.95141 0.17430 1.00000
  O17 O 0.85265 0.20529 0.18739 1.00000
  O18 O 0.14735 0.20529 0.18739 1.00000
  O19 O 0.50000 0.84437 0.22182 1.00000
  O20 O 0.63499 0.61192 0.22933 1.00000
  O21 O 0.36501 0.61192 0.22933 1.00000
  O22 O 0.00000 0.54050 0.22401 1.00000
  O23 O 0.00000 0.04444 0.27543 1.00000
  O24 O 0.63801 0.10469 0.26193 1.00000
  O25 O 0.36199 0.10469 0.26193 1.00000
  O26 O 0.50000 0.33432 0.27509 1.00000
  O27 O 0.85338 0.70747 0.31076 1.00000
  O28 O 0.14662 0.70747 0.31076 1.00000
  O29 O 0.79184 0.45773 0.32142 1.00000
  O30 O 0.20816 0.45773 0.32142 1.00000
  O31 O 0.79496 0.94602 0.36205 1.00000
  O32 O 0.20504 0.94602 0.36205 1.00000
  O33 O 0.83060 0.20529 0.36010 1.00000
  O34 O 0.16940 0.20529 0.36010 1.00000
  O35 O 0.61529 0.76387 0.37746 1.00000
  O36 O 0.38471 0.76387 0.37746 1.00000
  O37 O 0.50000 0.54584 0.37618 1.00000
  O38 O 0.62289 0.33239 0.43370 1.00000
  O39 O 0.37711 0.33239 0.43370 1.00000
  O40 O 0.00000 0.38288 0.42150 1.00000
  O41 O 0.82875 0.76919 0.48002 1.00000
  O42 O 0.17125 0.76919 0.48002 1.00000
  O43 O 0.79823 0.50486 0.50001 1.00000
  O44 O 0.20177 0.50486 0.50001 1.00000
  O45 O 0.82962 0.23579 0.52008 1.00000
  O46 O 0.17038 0.23579 0.52008 1.00000
  O47 O 0.00000 0.62376 0.58053 1.00000
  O48 O 0.37808 0.67461 0.56742 1.00000
  O49 O 0.62192 0.67461 0.56742 1.00000
  O50 O 0.50000 0.45672 0.62010 1.00000
  O51 O 0.61435 0.23658 0.62103 1.00000
  O52 O 0.38565 0.23658 0.62103 1.00000
  O53 O 0.82842 0.79966 0.64192 1.00000
  O54 O 0.17158 0.79966 0.64192 1.00000
  O55 O 0.78800 0.05342 0.63575 1.00000
  O56 O 0.21200 0.05342 0.63575 1.00000
  O57 O 0.79155 0.54521 0.67931 1.00000
  O58 O 0.20845 0.54521 0.67931 1.00000
  O59 O 0.85325 0.29256 0.68892 1.00000
  O60 O 0.14675 0.29256 0.68892 1.00000
  O61 O 0.50000 0.65897 0.72704 1.00000
  O62 O 0.63490 0.88689 0.73723 1.00000
  O63 O 0.36510 0.88689 0.73723 1.00000
  O64 O 0.00000 0.95892 0.72245 1.00000
  O65 O 0.00000 0.45780 0.77202 1.00000
  O66 O 0.63594 0.39183 0.76827 1.00000
  O67 O 0.36406 0.39183 0.76827 1.00000
  O68 O 0.50000 0.15896 0.77303 1.00000
  O69 O 0.85608 0.79467 0.81334 1.00000
  O70 O 0.14392 0.79467 0.81334 1.00000
  O71 O 0.79319 0.04566 0.82040 1.00000
  O72 O 0.20681 0.04566 0.82040 1.00000
  O73 O 0.80326 0.55272 0.86525 1.00000
  O74 O 0.19674 0.55272 0.86525 1.00000
  O75 O 0.83319 0.29656 0.85835 1.00000
  O76 O 0.16681 0.29656 0.85835 1.00000
  O77 O 0.38189 0.72481 0.87923 1.00000
  O78 O 0.61811 0.72481 0.87923 1.00000
  O79 O 0.50000 0.95472 0.88096 1.00000
  O80 O 0.62304 0.17041 0.93195 1.00000
  O81 O 0.37696 0.17041 0.93195 1.00000
  O82 O 0.00000 0.11818 0.92191 1.00000
  O83 O 0.83154 0.73057 0.98201 1.00000
  O84 O 0.16846 0.73057 0.98201 1.00000

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