Rb2Cr4Cd(HO4)4

Alexandria ALEX

Alex-ID: agm006305481 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Rb2Cr4Cd(HO4)4

Alex-ID

agm006305481

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

427.22

Å³

Cell a

7.0752

Cell b

8.0993

Cell c

8.3674

α angle

84.32

β angle

81.10

γ angle

64.48

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb2Cr4Cd(HO4)4

2.00 · 7.4%

4.00 · 14.8%

1.00 · 3.7%

4.00 · 14.8%

16.00 · 59.3%

Energy & Stability

Energy above hull

0.0199

eV/atom

Formation energy

-1.7009

eV/atom

Corrected total energy

-179.5680

Raw total energy

-160.2793

Electronic Structure

Indirect band gap

2.7145

Direct band gap

2.7352

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4D4E16_3_spg2

Decomposition

CrCdO4 Rb2Cr2Cd(H2O5)2 Rb2Cr2O7 CrHO2 RbO12

Computed at

2025-03-04 23:24:18

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: agm006305481).

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 agm006305481
data_agm006305481
_cell_length_a     7.07524
_cell_length_b     8.09931
_cell_length_c     8.36743
_cell_angle_alpha  84.31942
_cell_angle_beta   81.10158
_cell_angle_gamma  64.47859
_cell_volume       427.21614
_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 0.55673 0.74384 0.82133 1.00000
  Rb2 Rb 0.44327 0.25616 0.17867 1.00000
  Cr1 Cr 0.21921 0.49138 0.66765 1.00000
  Cr2 Cr 0.78079 0.50862 0.33235 1.00000
  Cr3 Cr 0.04570 0.20708 0.84059 1.00000
  Cr4 Cr 0.95430 0.79292 0.15941 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  H1 H 0.42442 0.83144 0.37598 1.00000
  H2 H 0.57558 0.16856 0.62402 1.00000
  H3 H 0.28611 0.87763 0.23095 1.00000
  H4 H 0.71389 0.12237 0.76905 1.00000
  O1 O 0.35327 0.48769 0.80949 1.00000
  O2 O 0.64673 0.51231 0.19051 1.00000
  O3 O 0.88788 0.30345 0.41803 1.00000
  O4 O 0.11212 0.69655 0.58197 1.00000
  O5 O 0.37562 0.33877 0.53494 1.00000
  O6 O 0.62438 0.66123 0.46506 1.00000
  O7 O 0.01026 0.42863 0.75532 1.00000
  O8 O 0.98974 0.57137 0.24468 1.00000
  O9 O 0.81154 0.21840 0.90891 1.00000
  O10 O 0.18846 0.78160 0.09109 1.00000
  O11 O 0.19540 0.15419 0.98303 1.00000
  O12 O 0.80460 0.84581 0.01697 1.00000
  O13 O 0.16153 0.05198 0.69930 1.00000
  O14 O 0.83847 0.94802 0.30070 1.00000
  O15 O 0.30720 0.93241 0.32390 1.00000
  O16 O 0.69280 0.06759 0.67610 1.00000

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