Rb2CeMoAsO8

Alexandria ALEX

Alex-ID: agm010926786 · Space group: Ibca (#73)

Alexandria Database API

Basic Information

Formula

Rb2CeMoAsO8

Alex-ID

agm010926786

Elements

Sites

Space group

Ibca (#73)

Crystal system

orthorhombic

Volume

1,003.72

Å³

Cell a

12.8440

Cell b

12.8440

Cell c

12.8440

α angle

146.69

β angle

118.79

γ angle

71.50

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb2CeMoAsO8

8.00 · 15.4%

4.00 · 7.7%

32.00 · 61.5%

Energy & Stability

Energy above hull

0.0323

eV/atom

Formation energy

-2.4918

eV/atom

Corrected total energy

-381.6328

Raw total energy

-345.0356

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0176

DOS at Fermi level

30.0710

Total magnetisation

4.0047

μB

Additional Information

Prototype ID

ABCD2E8_19_spg73

Decomposition

Rb2Ce2(AsO4)3 CeO2 MoO2 Rb2MoO4

Computed at

2024-09-22 01:10:01.888273

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: agm010926786).

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 agm010926786
data_agm010926786
_cell_length_a     12.84402
_cell_length_b     12.84402
_cell_length_c     12.84402
_cell_angle_alpha  146.69013
_cell_angle_beta   118.78581
_cell_angle_gamma  71.50334
_cell_volume       1003.72156
_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 0.92389 0.87535 0.11734 1.00000
  Rb2 Rb 0.25801 0.80656 0.38266 1.00000
  Rb3 Rb 0.57611 0.69344 0.95146 1.00000
  Rb4 Rb 0.42389 0.30656 0.04854 1.00000
  Rb5 Rb 0.07611 0.12465 0.88266 1.00000
  Rb6 Rb 0.75801 0.37535 0.45146 1.00000
  Rb7 Rb 0.24199 0.62465 0.54854 1.00000
  Rb8 Rb 0.74199 0.19344 0.61734 1.00000
  Ce1 Ce 0.32147 0.25000 0.57147 1.00000
  Ce2 Ce 0.67853 0.75000 0.42853 1.00000
  Ce3 Ce 0.17853 0.75000 0.92853 1.00000
  Ce4 Ce 0.82147 0.25000 0.07147 1.00000
  Mo1 Mo 0.58783 0.83783 0.75000 1.00000
  Mo2 Mo 0.41217 0.16217 0.25000 1.00000
  Mo3 Mo 0.08783 0.33783 0.75000 1.00000
  Mo4 Mo 0.91217 0.66217 0.25000 1.00000
  As1 As 0.06678 0.25000 0.31678 1.00000
  As2 As 0.43322 0.75000 0.18322 1.00000
  As3 As 0.93322 0.75000 0.68322 1.00000
  As4 As 0.56678 0.25000 0.81678 1.00000
  O1 O 0.05029 0.29651 0.21806 1.00000
  O2 O 0.94971 0.70349 0.78194 1.00000
  O3 O 0.14330 0.06324 0.22624 1.00000
  O4 O 0.35085 0.25760 0.18726 1.00000
  O5 O 0.33804 0.91262 0.02529 1.00000
  O6 O 0.33700 0.91706 0.27376 1.00000
  O7 O 0.85085 0.66358 0.09324 1.00000
  O8 O 0.44971 0.66778 0.24622 1.00000
  O9 O 0.42155 0.16778 0.71806 1.00000
  O10 O 0.83700 0.56324 0.41994 1.00000
  O11 O 0.07034 0.75760 0.40676 1.00000
  O12 O 0.64915 0.74240 0.81274 1.00000
  O13 O 0.16300 0.43676 0.58006 1.00000
  O14 O 0.14915 0.33642 0.90676 1.00000
  O15 O 0.57845 0.83222 0.28194 1.00000
  O16 O 0.92155 0.20349 0.25378 1.00000
  O17 O 0.66196 0.08738 0.97471 1.00000
  O18 O 0.66300 0.08294 0.72624 1.00000
  O19 O 0.85670 0.93676 0.77376 1.00000
  O20 O 0.61267 0.68725 0.52529 1.00000
  O21 O 0.11267 0.58738 0.92542 1.00000
  O22 O 0.16196 0.18725 0.57458 1.00000
  O23 O 0.83804 0.81275 0.42542 1.00000
  O24 O 0.38733 0.31275 0.47471 1.00000
  O25 O 0.88733 0.41262 0.07458 1.00000
  O26 O 0.55029 0.33222 0.75378 1.00000
  O27 O 0.92966 0.24240 0.59324 1.00000
  O28 O 0.57034 0.16358 0.31274 1.00000
  O29 O 0.35670 0.58294 0.91994 1.00000
  O30 O 0.64330 0.41706 0.08006 1.00000
  O31 O 0.07845 0.79651 0.74622 1.00000
  O32 O 0.42966 0.83642 0.68726 1.00000

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