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Rb4CrO4

Alexandria ALEX

Alex-ID: agm059656535 · Space group: C2/c (#15)

Basic Information

Formula
Rb4CrO4
Alex-ID
agm059656535
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
400.38
ų
Cell a
7.1787
Å
Cell b
7.0142
Å
Cell c
9.4680
Å
α angle
73.58
°
β angle
82.09
°
γ angle
61.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4CrO4
Rb
8.00 · 44.4%
Cr
2.00 · 11.1%
O
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.7994
eV/atom
Corrected total energy
-99.0417
eV
Raw total energy
-89.3974
eV

Electronic Structure

Indirect band gap
1.4898
eV
Direct band gap
1.5234
eV
DOS at Fermi level
-0.0001
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB4C4_13_spg2

Decomposition

Rb4CrO4

Computed at

2024-12-30 18:05:25

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: agm059656535).

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 agm059656535
data_agm059656535
_cell_length_a     7.17867
_cell_length_b     7.01425
_cell_length_c     9.46799
_cell_angle_alpha  73.58450
_cell_angle_beta   82.09456
_cell_angle_gamma  61.10584
_cell_volume       400.37947
_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 0.28014 0.07746 0.36411 1.00000
  Rb2 Rb 0.28369 0.63670 0.13642 1.00000
  Rb3 Rb 0.22703 0.51733 0.55251 1.00000
  Rb4 Rb 0.22613 0.25239 0.94962 1.00000
  Rb5 Rb 0.77387 0.74761 0.05038 1.00000
  Rb6 Rb 0.77297 0.48267 0.44749 1.00000
  Rb7 Rb 0.71631 0.36330 0.86358 1.00000
  Rb8 Rb 0.71986 0.92254 0.63589 1.00000
  Cr1 Cr 0.25663 0.87066 0.74979 1.00000
  Cr2 Cr 0.74337 0.12934 0.25021 1.00000
  O1 O 0.09416 0.16808 0.66616 1.00000
  O2 O 0.09915 0.72800 0.83381 1.00000
  O3 O 0.56219 0.16406 0.11542 1.00000
  O4 O 0.56110 0.27298 0.38525 1.00000
  O5 O 0.43890 0.72702 0.61475 1.00000
  O6 O 0.43781 0.83594 0.88458 1.00000
  O7 O 0.90085 0.27200 0.16619 1.00000
  O8 O 0.90584 0.83192 0.33384 1.00000
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