Rb2Cr2Mo(PO6)2

Alexandria ALEX

Alex-ID: agm010690237 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Rb2Cr2Mo(PO6)2

Alex-ID

agm010690237

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,079.83

Å³

Cell a

10.2468

Cell b

10.2442

Cell c

10.2878

α angle

90.43

β angle

90.50

γ angle

90.05

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb2Cr2Mo(PO6)2

8.00 · 10.5%

4.00 · 5.3%

8.00 · 10.5%

48.00 · 63.2%

Energy & Stability

Energy above hull

0.0213

eV/atom

Formation energy

-2.4773

eV/atom

Corrected total energy

-597.5991

Raw total energy

-533.6611

Electronic Structure

Indirect band gap

2.0316

Direct band gap

2.0368

DOS at Fermi level

0.0000

Total magnetisation

23.8787

μB

Additional Information

Prototype ID

AB2C2D2E12_12_spg1

Decomposition

RbCr(MoO4)2 Rb2MoO4 RbCrP2O7 Cr2O3

Computed at

2025-03-20 06:54:46.139090

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: agm010690237).

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 agm010690237
data_agm010690237
_cell_length_a     10.24681
_cell_length_b     10.24415
_cell_length_c     10.28778
_cell_angle_alpha  90.43027
_cell_angle_beta   90.49900
_cell_angle_gamma  90.05006
_cell_volume       1079.83493
_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 0.21228 0.70377 0.20802 1.00000
  Rb2 Rb 0.70768 0.78828 0.78676 1.00000
  Rb3 Rb 0.77071 0.20884 0.29715 1.00000
  Rb4 Rb 0.29355 0.29635 0.70136 1.00000
  Rb5 Rb 0.43733 0.92233 0.42739 1.00000
  Rb6 Rb 0.94346 0.58332 0.56408 1.00000
  Rb7 Rb 0.56182 0.45101 0.08148 1.00000
  Rb8 Rb 0.09002 0.05885 0.93736 1.00000
  Cr1 Cr 0.93415 0.42540 0.92923 1.00000
  Cr2 Cr 0.41748 0.09247 0.08749 1.00000
  Cr3 Cr 0.08994 0.89607 0.60258 1.00000
  Cr4 Cr 0.58477 0.59409 0.40039 1.00000
  Cr5 Cr 0.62425 0.12828 0.62710 1.00000
  Cr6 Cr 0.14780 0.37320 0.34501 1.00000
  Cr7 Cr 0.34682 0.65385 0.86184 1.00000
  Cr8 Cr 0.84988 0.83502 0.14565 1.00000
  Mo1 Mo 0.62772 0.45124 0.72500 1.00000
  Mo2 Mo 0.72876 0.12314 0.94820 1.00000
  Mo3 Mo 0.95279 0.22425 0.62670 1.00000
  Mo4 Mo 0.12670 0.04863 0.28168 1.00000
  P1 P 0.23312 0.37953 0.04368 1.00000
  P2 P 0.45092 0.27535 0.36696 1.00000
  P3 P 0.37234 0.95514 0.77547 1.00000
  P4 P 0.27852 0.62646 0.54520 1.00000
  P5 P 0.04326 0.72770 0.88084 1.00000
  P6 P 0.87297 0.53993 0.23190 1.00000
  P7 P 0.77375 0.87021 0.45198 1.00000
  P8 P 0.54098 0.77809 0.12248 1.00000
  O1 O 0.57350 0.28354 0.73983 1.00000
  O2 O 0.72790 0.06493 0.78177 1.00000
  O3 O 0.78276 0.23908 0.57918 1.00000
  O4 O 0.06938 0.21214 0.25534 1.00000
  O5 O 0.23274 0.43570 0.18540 1.00000
  O6 O 0.30138 0.26387 0.39395 1.00000
  O7 O 0.41807 0.81090 0.77530 1.00000
  O8 O 0.27140 0.58586 0.69067 1.00000
  O9 O 0.18775 0.74544 0.92531 1.00000
  O10 O 0.92141 0.68355 0.23568 1.00000
  O11 O 0.76987 0.90747 0.30561 1.00000
  O12 O 0.68474 0.75509 0.07735 1.00000
  O13 O 0.65219 0.49990 0.56113 1.00000
  O14 O 0.57124 0.17205 0.00215 1.00000
  O15 O 0.99554 0.06040 0.66615 1.00000
  O16 O 0.14803 0.00532 0.44880 1.00000
  O17 O 0.09117 0.34689 0.00079 1.00000
  O18 O 0.49532 0.41777 0.34731 1.00000
  O19 O 0.36267 0.01407 0.91363 1.00000
  O20 O 0.42043 0.64843 0.49997 1.00000
  O21 O 0.01239 0.58161 0.86075 1.00000
  O22 O 0.85509 0.49072 0.09005 1.00000
  O23 O 0.91499 0.85356 0.50372 1.00000
  O24 O 0.51333 0.92596 0.13712 1.00000
  O25 O 0.77502 0.47813 0.81621 1.00000
  O26 O 0.83518 0.25906 0.96874 1.00000
  O27 O 0.98860 0.32510 0.76433 1.00000
  O28 O 0.27311 0.01557 0.19168 1.00000
  O29 O 0.30873 0.24897 0.03425 1.00000
  O30 O 0.48672 0.19221 0.24455 1.00000
  O31 O 0.23517 0.97100 0.71105 1.00000
  O32 O 0.19872 0.75506 0.52199 1.00000
  O33 O 0.01635 0.79421 0.74748 1.00000
  O34 O 0.73864 0.52291 0.29852 1.00000
  O35 O 0.69581 0.74209 0.47773 1.00000
  O36 O 0.51710 0.70862 0.25555 1.00000
  O37 O 0.51122 0.55308 0.80259 1.00000
  O38 O 0.79558 0.00053 0.04929 1.00000
  O39 O 0.05262 0.28946 0.50246 1.00000
  O40 O 0.01121 0.94253 0.20598 1.00000
  O41 O 0.29844 0.47987 0.95393 1.00000
  O42 O 0.52278 0.21114 0.48350 1.00000
  O43 O 0.46929 0.03200 0.68912 1.00000
  O44 O 0.20778 0.51902 0.46344 1.00000
  O45 O 0.95282 0.79440 0.98018 1.00000
  O46 O 0.97363 0.45846 0.30936 1.00000
  O47 O 0.70061 0.98314 0.52300 1.00000
  O48 O 0.44781 0.70845 0.02514 1.00000

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