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Rb3Dy

Alexandria ALEX

Alex-ID: agm005496964 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Rb3Dy
Alex-ID
agm005496964
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
521.93
ų
Cell a
9.0264
Å
Cell b
9.0264
Å
Cell c
7.3969
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Dy
Rb
6.00 · 75.0%
Dy
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6226
eV/atom
Formation energy
0.6226
eV/atom
Corrected total energy
-10.0318
eV
Raw total energy
-10.0318
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
13.0329
Total magnetisation
2.2161
μB

Additional Information

Prototype ID

AB3_3_spg194

Decomposition

Dy Rb

Computed at

2023-03-19 03:19:53.788289

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: agm005496964).

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 agm005496964
data_agm005496964
_cell_length_a     9.02641
_cell_length_b     9.02641
_cell_length_c     7.39692
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       521.92934
_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 0.17336 0.34672 0.25000 1.00000
  Rb2 Rb 0.65328 0.82664 0.25000 1.00000
  Rb3 Rb 0.17336 0.82664 0.25000 1.00000
  Rb4 Rb 0.82664 0.65328 0.75000 1.00000
  Rb5 Rb 0.34672 0.17336 0.75000 1.00000
  Rb6 Rb 0.82664 0.17336 0.75000 1.00000
  Dy1 Dy 0.33333 0.66667 0.75000 1.00000
  Dy2 Dy 0.66667 0.33333 0.25000 1.00000
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