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Rb2Cr2O7

Alexandria ALEX

Alex-ID: agm005270780 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Rb2Cr2O7
Alex-ID
agm005270780
Elements
3
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
429.46
ų
Cell a
7.6569
Å
Cell b
8.0122
Å
Cell c
7.9792
Å
α angle
104.45
°
β angle
94.96
°
γ angle
112.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Cr2O7
Rb
4.00 · 18.2%
Cr
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-1.9416
eV/atom
Corrected total energy
-154.4935
eV
Raw total energy
-136.6095
eV

Electronic Structure

Indirect band gap
2.7047
eV
Direct band gap
2.7096
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0609
μB

Additional Information

Prototype ID

A2B2C7_45_spg2

Decomposition

Rb2Cr2O7

Computed at

2022-12-13 04:31:11.747637

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: agm005270780).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005270780
data_agm005270780
_cell_length_a     7.65691
_cell_length_b     8.01216
_cell_length_c     7.97924
_cell_angle_alpha  104.44751
_cell_angle_beta   94.95727
_cell_angle_gamma  112.31930
_cell_volume       429.45943
_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 0.36563 0.01630 0.74458 1.00000
  Rb2 Rb 0.63437 0.98370 0.25542 1.00000
  Rb3 Rb 0.19633 0.41148 0.28123 1.00000
  Rb4 Rb 0.80367 0.58852 0.71877 1.00000
  Cr1 Cr 0.29945 0.50502 0.77024 1.00000
  Cr2 Cr 0.91194 0.15559 0.79939 1.00000
  Cr3 Cr 0.08806 0.84441 0.20061 1.00000
  Cr4 Cr 0.70055 0.49498 0.22976 1.00000
  O1 O 0.24217 0.82581 0.34348 1.00000
  O2 O 0.80488 0.40487 0.34709 1.00000
  O3 O 0.18236 0.87989 0.03011 1.00000
  O4 O 0.81764 0.12011 0.96989 1.00000
  O5 O 0.03374 0.01948 0.29245 1.00000
  O6 O 0.62539 0.63346 0.36177 1.00000
  O7 O 0.51682 0.32576 0.08358 1.00000
  O8 O 0.96626 0.98052 0.70755 1.00000
  O9 O 0.19512 0.59513 0.65291 1.00000
  O10 O 0.75783 0.17419 0.65652 1.00000
  O11 O 0.87239 0.62857 0.11974 1.00000
  O12 O 0.48318 0.67424 0.91642 1.00000
  O13 O 0.12761 0.37143 0.88026 1.00000
  O14 O 0.37461 0.36654 0.63823 1.00000
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