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Rb2ZrCr3F12

Alexandria ALEX

Alex-ID: agm030165641 · Space group: P-1 (#2)

Basic Information

Formula
Rb2ZrCr3F12
Alex-ID
agm030165641
Elements
4
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
332.39
ų
Cell a
7.0299
Å
Cell b
7.4579
Å
Cell c
8.3078
Å
α angle
62.68
°
β angle
66.12
°
γ angle
62.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2ZrCr3F12
Rb
2.00 · 11.1%
Zr
1.00 · 5.6%
Cr
3.00 · 16.7%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0085
eV/atom
Formation energy
-3.2590
eV/atom
Corrected total energy
-115.0611
eV
Raw total energy
-109.0221
eV

Electronic Structure

Indirect band gap
2.9953
eV
Direct band gap
3.0164
eV
DOS at Fermi level
0.0000
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

AB2C3D12_104_spg166

Decomposition

Rb2ZrF6 CrF2

Computed at

2025-01-04 05:29:53

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: agm030165641).

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 agm030165641
data_agm030165641
_cell_length_a     7.02995
_cell_length_b     7.45791
_cell_length_c     8.30781
_cell_angle_alpha  62.67725
_cell_angle_beta   66.11731
_cell_angle_gamma  62.32867
_cell_volume       332.38614
_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 0.05211 0.13590 0.21638 1.00000
  Rb2 Rb 0.94789 0.86410 0.78362 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Cr1 Cr 0.00000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.50000 0.50000 1.00000
  Cr3 Cr 0.50000 0.00000 0.50000 1.00000
  F1 F 0.81550 0.49034 0.37263 1.00000
  F2 F 0.38707 0.81332 0.83217 1.00000
  F3 F 0.77105 0.53801 0.99083 1.00000
  F4 F 0.39720 0.81686 0.45491 1.00000
  F5 F 0.66978 0.40601 0.76695 1.00000
  F6 F 0.82331 0.81047 0.47508 1.00000
  F7 F 0.18450 0.50966 0.62737 1.00000
  F8 F 0.61293 0.18668 0.16783 1.00000
  F9 F 0.22895 0.46199 0.00917 1.00000
  F10 F 0.60280 0.18314 0.54509 1.00000
  F11 F 0.33022 0.59399 0.23305 1.00000
  F12 F 0.17669 0.18953 0.52492 1.00000
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