Rb3Ce(AsO4)2

Alexandria ALEX

Alex-ID: agm011655693 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula

Rb3Ce(AsO4)2

Alex-ID

agm011655693

Elements

Sites

Space group

P2_1/m (#11)

Crystal system

monoclinic

Volume

524.66

Å³

Cell a

6.1447

Cell b

8.3136

Cell c

10.2767

α angle

87.99

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb3Ce(AsO4)2

6.00 · 21.4%

2.00 · 7.1%

4.00 · 14.3%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.0289

eV/atom

Formation energy

-2.3698

eV/atom

Corrected total energy

-181.9572

Raw total energy

-170.7206

Electronic Structure

Indirect band gap

0.1313

Direct band gap

0.1362

DOS at Fermi level

7.2526

Total magnetisation

1.9898

μB

Additional Information

Prototype ID

AB2C3D8_147_spg11

Decomposition

CeO2 Rb5As3O10 RbAsO2

Computed at

2024-10-31 19:12:40.997373

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: agm011655693).

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 agm011655693
data_agm011655693
_cell_length_a     6.14467
_cell_length_b     8.31360
_cell_length_c     10.27672
_cell_angle_alpha  87.98622
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       524.65505
_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 0.25000 0.71711 0.42051 1.00000
  Rb2 Rb 0.75000 0.28289 0.57949 1.00000
  Rb3 Rb 0.25000 0.18198 0.07548 1.00000
  Rb4 Rb 0.75000 0.81802 0.92452 1.00000
  Rb5 Rb 0.25000 0.99791 0.70498 1.00000
  Rb6 Rb 0.75000 0.00209 0.29502 1.00000
  Ce1 Ce 0.25000 0.47803 0.76530 1.00000
  Ce2 Ce 0.75000 0.52197 0.23470 1.00000
  As1 As 0.25000 0.71220 0.07120 1.00000
  As2 As 0.75000 0.28780 0.92880 1.00000
  As3 As 0.75000 0.73201 0.59677 1.00000
  As4 As 0.25000 0.26799 0.40323 1.00000
  O1 O 0.25000 0.53863 0.98445 1.00000
  O2 O 0.75000 0.46137 0.01555 1.00000
  O3 O 0.25000 0.87356 0.96463 1.00000
  O4 O 0.75000 0.12644 0.03537 1.00000
  O5 O 0.02220 0.71592 0.17191 1.00000
  O6 O 0.52220 0.28408 0.82809 1.00000
  O7 O 0.97780 0.28408 0.82809 1.00000
  O8 O 0.47780 0.71592 0.17191 1.00000
  O9 O 0.98114 0.65635 0.67510 1.00000
  O10 O 0.48114 0.34365 0.32490 1.00000
  O11 O 0.01886 0.34365 0.32490 1.00000
  O12 O 0.51886 0.65635 0.67510 1.00000
  O13 O 0.75000 0.66685 0.43780 1.00000
  O14 O 0.25000 0.33315 0.56220 1.00000
  O15 O 0.75000 0.93666 0.60115 1.00000
  O16 O 0.25000 0.06334 0.39885 1.00000

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