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CsRbCrO4

Alexandria ALEX

Alex-ID: agm019469484 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CsRbCrO4
Alex-ID
agm019469484
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
349.93
ų
Cell a
6.5488
Å
Cell b
6.2038
Å
Cell c
8.7444
Å
α angle
90.00
°
β angle
99.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRbCrO4
Cs
2.00 · 14.3%
Rb
2.00 · 14.3%
Cr
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0164
eV/atom
Formation energy
-2.0630
eV/atom
Corrected total energy
-91.4423
eV
Raw total energy
-81.7980
eV

Electronic Structure

Indirect band gap
3.2620
eV
Direct band gap
3.2702
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3376
μB

Additional Information

Prototype ID

ABCD4_43_spg11

Decomposition

Cs2CrO4 Rb2CrO4

Computed at

2025-02-02 20:28:59

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: agm019469484).

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 agm019469484
data_agm019469484
_cell_length_a     6.54878
_cell_length_b     6.20379
_cell_length_c     8.74436
_cell_angle_alpha  90.00000
_cell_angle_beta   99.93916
_cell_angle_gamma  90.00000
_cell_volume       349.92708
_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
  Cs1 Cs 0.72250 0.25000 0.01831 1.00000
  Cs2 Cs 0.27750 0.75000 0.98169 1.00000
  Rb1 Rb 0.74745 0.25000 0.51247 1.00000
  Rb2 Rb 0.25255 0.75000 0.48753 1.00000
  Cr1 Cr 0.27280 0.25000 0.23562 1.00000
  Cr2 Cr 0.72720 0.75000 0.76438 1.00000
  O1 O 0.58048 0.53199 0.71741 1.00000
  O2 O 0.41952 0.03199 0.28259 1.00000
  O3 O 0.41952 0.46801 0.28259 1.00000
  O4 O 0.58048 0.96801 0.71741 1.00000
  O5 O 0.07058 0.25000 0.32895 1.00000
  O6 O 0.92942 0.75000 0.67105 1.00000
  O7 O 0.18940 0.25000 0.04417 1.00000
  O8 O 0.81060 0.75000 0.95583 1.00000
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