Navigation

HEAS Data Platform · Materials Science Database

Rb2Dy6AlFe

Alexandria ALEX

Alex-ID: agm013443036 · Space group: Fm-3m (#225)

Basic Information

Formula
Rb2Dy6AlFe
Alex-ID
agm013443036
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
362.96
ų
Cell a
8.0068
Å
Cell b
8.0068
Å
Cell c
8.0068
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Dy6AlFe
Rb
2.00 · 20.0%
Dy
6.00 · 60.0%
Al
1.00 · 10.0%
Fe
1.00 · 10.0%

Energy & Stability

Energy above hull
0.4546
eV/atom
Formation energy
0.3526
eV/atom
Corrected total energy
-38.2400
eV
Raw total energy
-38.2400
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3886
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

ABC2D6_224_spg148

Decomposition

Dy8Al3Fe DyAlFe2 Rb Dy

Computed at

2024-06-24 11:53:21.015012

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: agm013443036).

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 agm013443036
data_agm013443036
_cell_length_a     8.00679
_cell_length_b     8.00679
_cell_length_c     8.00679
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       362.96123
_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 0.25000 0.25000 0.25000 1.00000
  Rb2 Rb 0.75000 0.75000 0.75000 1.00000
  Dy1 Dy 0.76900 0.76900 0.23100 1.00000
  Dy2 Dy 0.23100 0.76900 0.76900 1.00000
  Dy3 Dy 0.23100 0.23100 0.76900 1.00000
  Dy4 Dy 0.76900 0.23100 0.76900 1.00000
  Dy5 Dy 0.76900 0.23100 0.23100 1.00000
  Dy6 Dy 0.23100 0.76900 0.23100 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
Get direct link