Rb4Ce2Er(GeO4)4

Alexandria ALEX

Alex-ID: agm010900765 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Rb4Ce2Er(GeO4)4

Alex-ID

agm010900765

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

486.17

Å³

Cell a

7.1769

Cell b

7.2395

Cell c

10.3172

α angle

88.75

β angle

102.68

γ angle

111.33

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb4Ce2Er(GeO4)4

4.00 · 14.8%

2.00 · 7.4%

1.00 · 3.7%

4.00 · 14.8%

16.00 · 59.3%

Energy & Stability

Energy above hull

0.0631

eV/atom

Formation energy

-2.6523

eV/atom

Corrected total energy

-189.7147

Raw total energy

-178.4780

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0092

DOS at Fermi level

15.3713

Total magnetisation

1.2437

μB

Additional Information

Prototype ID

AB2C4D4E16_13_spg2

Decomposition

Rb2CeGe2O7 Rb3Er(GeO3)3 Rb2Ce(GeO3)3 RbO4 CeO2

Computed at

2025-01-06 10:54:47

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: agm010900765).

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 agm010900765
data_agm010900765
_cell_length_a     7.17691
_cell_length_b     7.23947
_cell_length_c     10.31717
_cell_angle_alpha  88.74594
_cell_angle_beta   102.67889
_cell_angle_gamma  111.32798
_cell_volume       486.17023
_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 0.94539 0.23567 0.39183 1.00000
  Rb2 Rb 0.05461 0.76433 0.60817 1.00000
  Rb3 Rb 0.82630 0.18122 0.02992 1.00000
  Rb4 Rb 0.17370 0.81878 0.97008 1.00000
  Ce1 Ce 0.52675 0.31171 0.64446 1.00000
  Ce2 Ce 0.47325 0.68829 0.35554 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.96825 0.75454 0.25956 1.00000
  Ge2 Ge 0.03175 0.24546 0.74044 1.00000
  Ge3 Ge 0.38343 0.15626 0.27182 1.00000
  Ge4 Ge 0.61657 0.84374 0.72818 1.00000
  O1 O 0.83599 0.62598 0.10521 1.00000
  O2 O 0.16401 0.37402 0.89479 1.00000
  O3 O 0.81185 0.78268 0.36205 1.00000
  O4 O 0.18815 0.21732 0.63795 1.00000
  O5 O 0.14007 0.64930 0.35148 1.00000
  O6 O 0.85993 0.35070 0.64852 1.00000
  O7 O 0.11008 0.00974 0.22120 1.00000
  O8 O 0.88992 0.99026 0.77880 1.00000
  O9 O 0.41584 0.34447 0.39302 1.00000
  O10 O 0.58416 0.65553 0.60698 1.00000
  O11 O 0.52369 0.01328 0.35042 1.00000
  O12 O 0.47631 0.98672 0.64958 1.00000
  O13 O 0.46206 0.23386 0.12394 1.00000
  O14 O 0.53794 0.76614 0.87606 1.00000
  O15 O 0.59002 0.36036 0.84398 1.00000
  O16 O 0.40998 0.63964 0.15602 1.00000

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