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Rb5CrO4

Alexandria ALEX

Alex-ID: agm006109448 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Rb5CrO4
Alex-ID
agm006109448
Elements
3
Sites
20
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
512.30
ų
Cell a
6.7078
Å
Cell b
9.3131
Å
Cell c
8.2008
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5CrO4
Rb
10.00 · 50.0%
Cr
2.00 · 10.0%
O
8.00 · 40.0%

Energy & Stability

Energy above hull
0.1274
eV/atom
Formation energy
-1.4921
eV/atom
Corrected total energy
-98.4297
eV
Raw total energy
-88.7853
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0214
eV
DOS at Fermi level
3.0028
Total magnetisation
5.1777
μB

Additional Information

Prototype ID

AB4C5_456_spg59

Decomposition

Rb4CrO4 Rb

Computed at

2023-10-17 19:30:07

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: agm006109448).

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 agm006109448
data_agm006109448
_cell_length_a     6.70778
_cell_length_b     9.31307
_cell_length_c     8.20078
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00093
_cell_volume       512.30326
_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 0.74130 0.19014 0.24817 1.00000
  Rb2 Rb 0.74130 0.19014 0.75183 1.00000
  Rb3 Rb 0.18877 1.00000 0.50000 1.00000
  Rb4 Rb 0.74130 0.80986 0.24817 1.00000
  Rb5 Rb 0.74130 0.80986 0.75183 1.00000
  Rb6 Rb 0.25870 0.69014 0.25183 1.00000
  Rb7 Rb 0.25870 0.69014 0.74817 1.00000
  Rb8 Rb 0.81123 0.50000 0.00000 1.00000
  Rb9 Rb 0.25870 0.30986 0.74817 1.00000
  Rb10 Rb 0.25870 0.30986 0.25183 1.00000
  Cr1 Cr 0.19224 1.00000 0.00000 1.00000
  Cr2 Cr 0.80776 0.50000 0.50000 1.00000
  O1 O 0.03771 0.16440 0.00000 1.00000
  O2 O 0.34472 1.00000 0.18537 1.00000
  O3 O 0.34472 1.00000 0.81463 1.00000
  O4 O 0.03771 0.83560 0.00000 1.00000
  O5 O 0.96229 0.66440 0.50000 1.00000
  O6 O 0.65528 0.50000 0.31463 1.00000
  O7 O 0.65528 0.50000 0.68537 1.00000
  O8 O 0.96229 0.33560 0.50000 1.00000
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