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RbDyFeBr6

Alexandria ALEX

Alex-ID: agm005095705 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
RbDyFeBr6
Alex-ID
agm005095705
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
336.88
ų
Cell a
7.0975
Å
Cell b
7.0975
Å
Cell c
7.7248
Å
α angle
89.95
°
β angle
90.05
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbDyFeBr6
Rb
1.00 · 11.1%
Dy
1.00 · 11.1%
Fe
1.00 · 11.1%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0465
eV/atom
Formation energy
-1.3555
eV/atom
Corrected total energy
-36.2710
eV
Raw total energy
-36.2710
eV

Electronic Structure

Indirect band gap
0.0076
eV
Direct band gap
0.0129
eV
DOS at Fermi level
6.9464
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

Rb3DyBr6 RbFeBr4 DyBr3 Fe

Computed at

2022-12-14 23:48:19.905478

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: agm005095705).

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 agm005095705
data_agm005095705
_cell_length_a     7.09751
_cell_length_b     7.09749
_cell_length_c     7.72479
_cell_angle_alpha  89.94959
_cell_angle_beta   90.05022
_cell_angle_gamma  59.96643
_cell_volume       336.88405
_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 0.00010 0.00013 1.00000 1.00000
  Dy1 Dy 0.33370 0.33373 0.49999 1.00000
  Fe1 Fe 0.66683 0.66686 0.49999 1.00000
  Br1 Br 0.98320 0.38061 0.29753 1.00000
  Br2 Br 0.38056 0.98322 0.70244 1.00000
  Br3 Br 0.63302 0.38332 0.70490 1.00000
  Br4 Br 0.98378 0.63532 0.70315 1.00000
  Br5 Br 0.38330 0.63304 0.29508 1.00000
  Br6 Br 0.63528 0.98381 0.29683 1.00000
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