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Rb2CrO4

Alexandria ALEX

Alex-ID: agm077401741 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Rb2CrO4
Alex-ID
agm077401741
Elements
3
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
586.43
ų
Cell a
6.0081
Å
Cell b
10.6305
Å
Cell c
10.9359
Å
α angle
117.43
°
β angle
105.02
°
γ angle
93.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2CrO4
Rb
6.00 · 28.6%
Cr
3.00 · 14.3%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0450
eV/atom
Formation energy
-2.0257
eV/atom
Corrected total energy
-136.7148
eV
Raw total energy
-122.2483
eV

Electronic Structure

Indirect band gap
3.1807
eV
Direct band gap
3.1990
eV
DOS at Fermi level
0.0000
Total magnetisation
0.4882
μB

Additional Information

Prototype ID

AB2C4_6263_spg1

Decomposition

Rb2CrO4

Computed at

2025-03-27 00:14:50

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: agm077401741).

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 agm077401741
data_agm077401741
_cell_length_a     6.00809
_cell_length_b     10.63054
_cell_length_c     10.93592
_cell_angle_alpha  117.42998
_cell_angle_beta   105.02142
_cell_angle_gamma  93.07760
_cell_volume       586.42799
_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 0.89242 0.36835 0.06487 1.00000
  Rb2 Rb 0.71167 0.49735 0.76425 1.00000
  Rb3 Rb 0.01874 0.82272 0.31461 1.00000
  Rb4 Rb 0.18564 0.18877 0.74720 1.00000
  Rb5 Rb 0.46709 0.24118 0.31164 1.00000
  Rb6 Rb 0.58405 0.68080 0.47737 1.00000
  Cr1 Cr 0.58127 0.05116 0.57644 1.00000
  Cr2 Cr 0.04426 0.45665 0.43429 1.00000
  Cr3 Cr 0.40516 0.53547 0.05588 1.00000
  O1 O 0.79937 0.97058 0.52958 1.00000
  O2 O 0.40588 0.94353 0.59981 1.00000
  O3 O 0.42052 0.08015 0.44643 1.00000
  O4 O 0.69321 0.20887 0.73322 1.00000
  O5 O 0.32303 0.48092 0.53168 1.00000
  O6 O 0.85916 0.47278 0.52846 1.00000
  O7 O 0.96665 0.29190 0.28667 1.00000
  O8 O 0.02209 0.57875 0.37798 1.00000
  O9 O 0.19396 0.49683 0.90386 1.00000
  O10 O 0.40925 0.38165 0.06539 1.00000
  O11 O 0.35061 0.66039 0.20052 1.00000
  O12 O 0.66593 0.59120 0.04984 1.00000
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