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RbEr4F12

Alexandria ALEX

Alex-ID: agm099480281 · Space group: P1 (#1)

Basic Information

Formula
RbEr4F12
Alex-ID
agm099480281
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
288.35
ų
Cell a
4.3010
Å
Cell b
7.0721
Å
Cell c
9.9349
Å
α angle
72.65
°
β angle
89.50
°
γ angle
88.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbEr4F12
Rb
1.00 · 5.9%
Er
4.00 · 23.5%
F
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0751
eV/atom
Formation energy
-4.1908
eV/atom
Corrected total energy
-107.5100
eV
Raw total energy
-107.5100
eV

Electronic Structure

Indirect band gap
0.2658
eV
Direct band gap
1.0808
eV
DOS at Fermi level
0.1623
Total magnetisation
1.0029
μB

Additional Information

Prototype ID

AB4C12_987_spg38

Decomposition

RbEr3F10 ErF3 Er

Computed at

2025-04-22 03:28:31

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: agm099480281).

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 agm099480281
data_agm099480281
_cell_length_a     4.30098
_cell_length_b     7.07212
_cell_length_c     9.93485
_cell_angle_alpha  72.65277
_cell_angle_beta   89.49830
_cell_angle_gamma  88.51546
_cell_volume       288.34700
_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 0.36752 0.24625 0.77057 1.00000
  Er1 Er 0.95911 0.04753 0.17272 1.00000
  Er2 Er 0.86606 0.84580 0.55576 1.00000
  Er3 Er 0.86317 0.58535 0.00445 1.00000
  Er4 Er 0.84759 0.41325 0.40279 1.00000
  F1 F 0.36544 0.84925 0.55734 1.00000
  F2 F 0.45890 0.04194 0.15845 1.00000
  F3 F 0.36899 0.56152 0.95358 1.00000
  F4 F 0.62783 0.58704 0.20178 1.00000
  F5 F 0.88202 0.28706 0.96763 1.00000
  F6 F 0.34808 0.38757 0.45326 1.00000
  F7 F 0.99373 0.87172 0.02663 1.00000
  F8 F 0.83465 0.52120 0.59463 1.00000
  F9 F 0.85491 0.13955 0.59146 1.00000
  F10 F 0.05102 0.34233 0.20405 1.00000
  F11 F 0.85439 0.75959 0.78375 1.00000
  F12 F 0.95657 0.76305 0.35114 1.00000
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