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RbTmCdF6

Alexandria ALEX

Alex-ID: agm005070943 · Space group: Imma (#74)

Basic Information

Formula
RbTmCdF6
Alex-ID
agm005070943
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
380.34
ų
Cell a
8.2321
Å
Cell b
7.9172
Å
Cell c
8.1649
Å
α angle
119.00
°
β angle
120.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTmCdF6
Rb
2.00 · 11.1%
Tm
2.00 · 11.1%
Cd
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0604
eV/atom
Formation energy
-3.4848
eV/atom
Corrected total energy
-92.4976
eV
Raw total energy
-92.4976
eV

Electronic Structure

Indirect band gap
4.3372
eV
Direct band gap
4.4356
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_3_spg74

Decomposition

RbCdF3 RbTm2F7 CdF2

Computed at

2022-08-07 10:25:38.333100

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: agm005070943).

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 agm005070943
data_agm005070943
_cell_length_a     8.23212
_cell_length_b     7.91724
_cell_length_c     8.16493
_cell_angle_alpha  119.00145
_cell_angle_beta   120.27260
_cell_angle_gamma  90.00000
_cell_volume       380.33501
_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 0.82150 0.57150 0.64301 1.00000
  Rb2 Rb 0.17850 0.42850 0.35699 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Cd2 Cd 0.50000 0.00000 0.00000 1.00000
  F1 F 0.41602 0.66602 0.83204 1.00000
  F2 F 0.80529 0.05529 0.61058 1.00000
  F3 F 0.83138 0.07804 0.26115 1.00000
  F4 F 0.42976 0.68311 0.26115 1.00000
  F5 F 0.42976 0.07804 0.26115 1.00000
  F6 F 0.83138 0.68311 0.26115 1.00000
  F7 F 0.58398 0.33398 0.16796 1.00000
  F8 F 0.19471 0.94471 0.38942 1.00000
  F9 F 0.16862 0.92196 0.73885 1.00000
  F10 F 0.57024 0.31689 0.73885 1.00000
  F11 F 0.57024 0.92196 0.73885 1.00000
  F12 F 0.16862 0.31689 0.73885 1.00000
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