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RbCr

Alexandria ALEX

Alex-ID: agm004446196 · Space group: Amm2 (#38)

Basic Information

Formula
RbCr
Alex-ID
agm004446196
Elements
2
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
499.83
ų
Cell a
14.1177
Å
Cell b
4.5456
Å
Cell c
7.7887
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCr
Rb
6.00 · 50.0%
Cr
6.00 · 50.0%

Energy & Stability

Energy above hull
1.0762
eV/atom
Formation energy
1.0762
eV/atom
Corrected total energy
-50.6315
eV
Raw total energy
-50.6315
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0299
eV
DOS at Fermi level
8.0888
Total magnetisation
1.3049
μB

Additional Information

Prototype ID

AB_2254_spg65

Decomposition

Cr Rb

Computed at

2022-05-30 02:37:02.758159

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: agm004446196).

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 agm004446196
data_agm004446196
_cell_length_a     14.11772
_cell_length_b     4.54561
_cell_length_c     7.78873
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       499.83108
_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 0.75864 0.00005 0.24111 1.00000
  Rb2 Rb 0.74136 0.99995 0.74111 1.00000
  Rb3 Rb 0.24136 0.00005 0.24111 1.00000
  Rb4 Rb 0.25864 0.99995 0.74111 1.00000
  Rb5 Rb 0.00000 0.49936 0.98415 1.00000
  Rb6 Rb 0.50000 0.50064 0.48415 1.00000
  Cr1 Cr 0.93220 0.49959 0.49876 1.00000
  Cr2 Cr 0.56780 0.50041 0.99876 1.00000
  Cr3 Cr 0.06780 0.49959 0.49876 1.00000
  Cr4 Cr 0.43220 0.50041 0.99876 1.00000
  Cr5 Cr 0.00000 0.99957 0.53810 1.00000
  Cr6 Cr 0.50000 0.00043 0.03810 1.00000
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