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K2Rb4CrH3F12

Alexandria ALEX

Alex-ID: agm006299906 · Space group: P2 (#3)

Alexandria Database API

Basic Information

Formula
K2Rb4CrH3F12
Alex-ID
agm006299906
Elements
5
Sites
22
Space group
P2 (#3)
Crystal system
monoclinic
Volume
381.57
ų
Cell a
6.4740
Å
Cell b
6.4036
Å
Cell c
9.2377
Å
α angle
85.10
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Rb4CrH3F12
K
2.00 · 9.1%
Rb
4.00 · 18.2%
Cr
1.00 · 4.5%
H
3.00 · 13.6%
F
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0327
eV/atom
Formation energy
-2.7807
eV/atom
Corrected total energy
-103.6384
eV
Raw total energy
-101.6254
eV

Electronic Structure

Indirect band gap
4.0400
eV
Direct band gap
4.0691
eV
DOS at Fermi level
0.0000
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB2C3D4E12_4_spg3

Decomposition

KHF2 KRb2CrF6 RbHF2

Computed at

2024-05-04 02:00:35.108993

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: agm006299906).

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 agm006299906
data_agm006299906
_cell_length_a     6.47398
_cell_length_b     6.40363
_cell_length_c     9.23773
_cell_angle_alpha  85.10020
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       381.56841
_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
  K1 K 0.00758 0.00000 0.00000 1.00000
  K2 K 0.47650 0.50000 0.50000 1.00000
  Rb1 Rb 0.49912 0.08563 0.23574 1.00000
  Rb2 Rb 0.97991 0.47433 0.72578 1.00000
  Rb3 Rb 0.49912 0.91437 0.76426 1.00000
  Rb4 Rb 0.97991 0.52567 0.27422 1.00000
  Cr1 Cr 0.97764 0.00000 0.50000 1.00000
  H1 H 0.39899 0.35567 0.86940 1.00000
  H2 H 0.39899 0.64433 0.13060 1.00000
  H3 H 0.77454 0.50000 0.00000 1.00000
  F1 F 0.76522 0.77961 0.52295 1.00000
  F2 F 0.97343 0.97839 0.28942 1.00000
  F3 F 0.97343 0.02161 0.71058 1.00000
  F4 F 0.18933 0.78084 0.52458 1.00000
  F5 F 0.32419 0.76429 0.05016 1.00000
  F6 F 0.32419 0.23571 0.94984 1.00000
  F7 F 0.46283 0.46814 0.77420 1.00000
  F8 F 0.46283 0.53186 0.22580 1.00000
  F9 F 0.78885 0.67655 0.96728 1.00000
  F10 F 0.78885 0.32345 0.03272 1.00000
  F11 F 0.76522 0.22039 0.47705 1.00000
  F12 F 0.18933 0.21916 0.47542 1.00000
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