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Rb2Cu3RhF10

Alexandria ALEX

Alex-ID: agm020012809 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Cu3RhF10
Alex-ID
agm020012809
Elements
4
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
248.49
ų
Cell a
6.0483
Å
Cell b
7.0808
Å
Cell c
7.2950
Å
α angle
66.31
°
β angle
65.90
°
γ angle
65.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Cu3RhF10
Rb
2.00 · 12.5%
Cu
3.00 · 18.8%
Rh
1.00 · 6.3%
F
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.1407
eV/atom
Corrected total energy
-70.0318
eV
Raw total energy
-70.0318
eV

Electronic Structure

Indirect band gap
0.0174
eV
Direct band gap
0.0441
eV
DOS at Fermi level
4.3495
Total magnetisation
2.0223
μB

Additional Information

Prototype ID

AB2C3D10_1_spg2

Decomposition

RbCuF3 RbCuRhF6 CuF2 Rh

Computed at

2024-12-31 03:26:36

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: agm020012809).

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 agm020012809
data_agm020012809
_cell_length_a     6.04833
_cell_length_b     7.08082
_cell_length_c     7.29502
_cell_angle_alpha  66.30954
_cell_angle_beta   65.90418
_cell_angle_gamma  65.07910
_cell_volume       248.48535
_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 0.89057 0.37071 0.34955 1.00000
  Rb2 Rb 0.10943 0.62929 0.65045 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.50000 0.00000 0.00000 1.00000
  Cu3 Cu 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.00000 0.50000 1.00000
  F1 F 0.62023 0.69246 0.04452 1.00000
  F2 F 0.37977 0.30754 0.95548 1.00000
  F3 F 0.85939 0.95688 0.30851 1.00000
  F4 F 0.14061 0.04312 0.69149 1.00000
  F5 F 0.40210 0.32482 0.37367 1.00000
  F6 F 0.62940 0.04197 0.69140 1.00000
  F7 F 0.59790 0.67518 0.62633 1.00000
  F8 F 0.37060 0.95803 0.30860 1.00000
  F9 F 0.14617 0.69269 0.04479 1.00000
  F10 F 0.85383 0.30731 0.95521 1.00000
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