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RbCrH4Cl3O2

Alexandria ALEX

Alex-ID: agm006316633 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
RbCrH4Cl3O2
Alex-ID
agm006316633
Elements
5
Sites
22
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
398.11
ų
Cell a
6.1981
Å
Cell b
6.1981
Å
Cell c
11.3817
Å
α angle
72.59
°
β angle
72.59
°
γ angle
84.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCrH4Cl3O2
Rb
2.00 · 9.1%
Cr
2.00 · 9.1%
H
8.00 · 36.4%
Cl
6.00 · 27.3%
O
4.00 · 18.2%

Energy & Stability

Energy above hull
0.0028
eV/atom
Formation energy
-1.5961
eV/atom
Corrected total energy
-109.5704
eV
Raw total energy
-102.7352
eV

Electronic Structure

Indirect band gap
2.0217
eV
Direct band gap
2.0217
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC2D3E4_30_spg12

Decomposition

RbCrH4Cl3O2

Computed at

2024-02-24 13:40:01

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: agm006316633).

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 agm006316633
data_agm006316633
_cell_length_a     6.19808
_cell_length_b     6.19808
_cell_length_c     11.38174
_cell_angle_alpha  72.59272
_cell_angle_beta   72.59272
_cell_angle_gamma  84.76276
_cell_volume       398.11029
_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 0.24292 0.24292 0.43023 1.00000
  Rb2 Rb 0.75708 0.75708 0.56977 1.00000
  Cr1 Cr 0.01269 0.01269 0.17028 1.00000
  Cr2 Cr 0.98731 0.98731 0.82972 1.00000
  H1 H 0.57583 0.76864 0.94236 1.00000
  H2 H 0.42417 0.23136 0.05764 1.00000
  H3 H 0.76864 0.57583 0.94236 1.00000
  H4 H 0.23136 0.42417 0.05764 1.00000
  H5 H 0.79463 0.60383 0.27145 1.00000
  H6 H 0.20537 0.39617 0.72855 1.00000
  H7 H 0.60383 0.79463 0.27145 1.00000
  H8 H 0.39617 0.20537 0.72855 1.00000
  Cl1 Cl 0.21149 0.78851 0.00000 1.00000
  Cl2 Cl 0.78851 0.21149 0.00000 1.00000
  Cl3 Cl 0.79543 0.24747 0.32241 1.00000
  Cl4 Cl 0.20457 0.75253 0.67759 1.00000
  Cl5 Cl 0.24747 0.79543 0.32241 1.00000
  Cl6 Cl 0.75253 0.20457 0.67759 1.00000
  O1 O 0.73968 0.73968 0.91020 1.00000
  O2 O 0.26032 0.26032 0.08980 1.00000
  O3 O 0.76510 0.76510 0.27016 1.00000
  O4 O 0.23490 0.23490 0.72984 1.00000
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