Rb4Li3Nb18Mo2(PO7)12

Alexandria ALEX

Alex-ID: agm010224699 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Rb4Li3Nb18Mo2(PO7)12

Alex-ID

agm010224699

Elements

Sites

123

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,806.78

Å³

Cell a

10.6273

Cell b

10.6958

Cell c

15.8956

α angle

90.02

β angle

89.74

γ angle

89.96

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb4Li3Nb18Mo2(PO7)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

0.0013

eV/atom

Formation energy

-2.8854

eV/atom

Corrected total energy

-1,048.8416

Raw total energy

-982.7872

Electronic Structure

Indirect band gap

1.7638

Direct band gap

1.8138

DOS at Fermi level

0.0000

Total magnetisation

1.0000

μB

Additional Information

Prototype ID

A2B3C4D12E18F84_0_spg6

Decomposition

Rb3Mo12PO40 Rb2LiNb6(PO8)3 Nb12MoO33 NbPO5 MoO2 Li3PO4

Computed at

2024-11-04 21:03:51.746067

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: agm010224699).

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 agm010224699
data_agm010224699
_cell_length_a     10.62731
_cell_length_b     10.69577
_cell_length_c     15.89555
_cell_angle_alpha  90.02135
_cell_angle_beta   89.74231
_cell_angle_gamma  89.96075
_cell_volume       1806.78489
_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 0.49487 0.00095 0.00150 1.00000
  Rb2 Rb 0.59312 0.50760 0.01398 1.00000
  Rb3 Rb 0.99730 0.00032 0.50347 1.00000
  Rb4 Rb 0.98407 0.49799 0.57819 1.00000
  Li1 Li 0.18252 0.50109 0.03665 1.00000
  Li2 Li 0.67605 0.49963 0.46035 1.00000
  Li3 Li 0.32719 0.49979 0.53855 1.00000
  Nb1 Nb 0.17041 0.50000 0.21792 1.00000
  Nb2 Nb 0.56706 0.17545 0.22246 1.00000
  Nb3 Nb 0.57104 0.82126 0.22001 1.00000
  Nb4 Nb 0.07520 0.17663 0.28287 1.00000
  Nb5 Nb 0.07382 0.82424 0.28131 1.00000
  Nb6 Nb 0.67570 0.49886 0.27881 1.00000
  Nb7 Nb 0.36825 0.18056 0.42635 1.00000
  Nb8 Nb 0.36565 0.81877 0.42359 1.00000
  Nb9 Nb 0.64588 0.18108 0.58065 1.00000
  Nb10 Nb 0.64251 0.82010 0.57722 1.00000
  Nb11 Nb 0.33469 0.50076 0.72055 1.00000
  Nb12 Nb 0.93382 0.17601 0.72473 1.00000
  Nb13 Nb 0.93053 0.81988 0.72296 1.00000
  Nb14 Nb 0.42739 0.17735 0.78051 1.00000
  Nb15 Nb 0.43314 0.82549 0.77640 1.00000
  Nb16 Nb 0.82689 0.49876 0.79152 1.00000
  Nb17 Nb 0.13464 0.18276 0.92549 1.00000
  Nb18 Nb 0.14478 0.82160 0.92054 1.00000
  Mo1 Mo 0.85334 0.18901 0.07764 1.00000
  Mo2 Mo 0.86286 0.82616 0.07419 1.00000
  P1 P 0.28275 0.23492 0.12121 1.00000
  P2 P 0.28416 0.76461 0.12134 1.00000
  P3 P 0.88416 0.50320 0.11796 1.00000
  P4 P 0.38326 0.49953 0.38003 1.00000
  P5 P 0.78270 0.23351 0.37834 1.00000
  P6 P 0.78289 0.76481 0.37810 1.00000
  P7 P 0.21737 0.23635 0.62171 1.00000
  P8 P 0.21738 0.76361 0.62133 1.00000
  P9 P 0.62174 0.50011 0.62181 1.00000
  P10 P 0.11884 0.50046 0.87969 1.00000
  P11 P 0.71405 0.22962 0.87900 1.00000
  P12 P 0.71500 0.77004 0.87953 1.00000
  O1 O 0.99480 0.20151 0.99703 1.00000
  O2 O 0.99299 0.79848 0.99980 1.00000
  O3 O 0.25658 0.81504 0.03359 1.00000
  O4 O 0.25806 0.18500 0.03283 1.00000
  O5 O 0.86249 0.99653 0.06833 1.00000
  O6 O 0.83079 0.38548 0.07295 1.00000
  O7 O 0.83204 0.62012 0.07373 1.00000
  O8 O 0.03025 0.50049 0.11983 1.00000
  O9 O 0.25837 0.37778 0.12580 1.00000
  O10 O 0.25957 0.62177 0.12615 1.00000
  O11 O 0.68466 0.16719 0.13427 1.00000
  O12 O 0.69098 0.82983 0.13380 1.00000
  O13 O 0.42373 0.20865 0.14071 1.00000
  O14 O 0.42616 0.78968 0.13878 1.00000
  O15 O 0.93936 0.19711 0.17135 1.00000
  O16 O 0.94346 0.80554 0.17055 1.00000
  O17 O 0.20162 0.16560 0.18770 1.00000
  O18 O 0.20520 0.83411 0.18894 1.00000
  O19 O 0.83494 0.50051 0.21157 1.00000
  O20 O 0.59977 0.36714 0.22502 1.00000
  O21 O 0.59878 0.63065 0.22440 1.00000
  O22 O 0.53382 0.99798 0.22466 1.00000
  O23 O 0.03572 0.00035 0.27215 1.00000
  O24 O 0.09164 0.36573 0.26847 1.00000
  O25 O 0.09207 0.63425 0.26838 1.00000
  O26 O 0.32503 0.49903 0.29020 1.00000
  O27 O 0.70078 0.16368 0.31293 1.00000
  O28 O 0.70029 0.83428 0.31297 1.00000
  O29 O 0.44393 0.20603 0.32222 1.00000
  O30 O 0.44395 0.79353 0.32144 1.00000
  O31 O 0.92345 0.20877 0.35495 1.00000
  O32 O 0.92320 0.79077 0.35467 1.00000
  O33 O 0.18738 0.16837 0.36865 1.00000
  O34 O 0.18660 0.83151 0.36781 1.00000
  O35 O 0.75640 0.37602 0.37385 1.00000
  O36 O 0.75693 0.62246 0.37409 1.00000
  O37 O 0.52871 0.49983 0.37347 1.00000
  O38 O 0.33715 0.38546 0.43214 1.00000
  O39 O 0.33646 0.61406 0.43156 1.00000
  O40 O 0.37108 0.99952 0.42759 1.00000
  O41 O 0.76510 0.18333 0.46730 1.00000
  O42 O 0.76471 0.81544 0.46720 1.00000
  O43 O 0.50638 0.20380 0.49892 1.00000
  O44 O 0.50472 0.79483 0.49859 1.00000
  O45 O 0.24204 0.18479 0.53366 1.00000
  O46 O 0.24109 0.81450 0.53320 1.00000
  O47 O 0.63451 0.99914 0.57439 1.00000
  O48 O 0.67034 0.61329 0.56940 1.00000
  O49 O 0.67041 0.38583 0.56996 1.00000
  O50 O 0.47492 0.49973 0.62414 1.00000
  O51 O 0.24371 0.37922 0.62590 1.00000
  O52 O 0.24414 0.62061 0.62602 1.00000
  O53 O 0.81564 0.17138 0.63534 1.00000
  O54 O 0.81470 0.82794 0.63476 1.00000
  O55 O 0.07440 0.21561 0.64036 1.00000
  O56 O 0.07454 0.78380 0.64083 1.00000
  O57 O 0.55655 0.20581 0.67761 1.00000
  O58 O 0.55536 0.79264 0.67701 1.00000
  O59 O 0.29494 0.16721 0.68916 1.00000
  O60 O 0.29528 0.83318 0.68849 1.00000
  O61 O 0.67262 0.50051 0.71240 1.00000
  O62 O 0.89899 0.36712 0.73134 1.00000
  O63 O 0.89989 0.63195 0.73137 1.00000
  O64 O 0.96713 0.99933 0.72409 1.00000
  O65 O 0.46284 0.00016 0.76815 1.00000
  O66 O 0.40820 0.36722 0.77451 1.00000
  O67 O 0.40840 0.63249 0.77428 1.00000
  O68 O 0.17433 0.50075 0.78874 1.00000
  O69 O 0.79962 0.15974 0.81558 1.00000
  O70 O 0.80102 0.83931 0.81582 1.00000
  O71 O 0.05785 0.20578 0.82145 1.00000
  O72 O 0.05810 0.79487 0.82217 1.00000
  O73 O 0.57448 0.19597 0.86057 1.00000
  O74 O 0.57563 0.80328 0.85884 1.00000
  O75 O 0.31247 0.16558 0.86709 1.00000
  O76 O 0.31349 0.83137 0.86565 1.00000
  O77 O 0.73165 0.62740 0.87152 1.00000
  O78 O 0.73012 0.37245 0.87113 1.00000
  O79 O 0.97386 0.49914 0.87370 1.00000
  O80 O 0.16645 0.38589 0.93044 1.00000
  O81 O 0.16436 0.61482 0.93119 1.00000
  O82 O 0.12989 0.99891 0.92787 1.00000
  O83 O 0.73801 0.18659 0.96968 1.00000
  O84 O 0.73552 0.81460 0.96996 1.00000

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