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Rb3Pr3Dy2

Alexandria ALEX

Alex-ID: agm010096544 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Rb3Pr3Dy2
Alex-ID
agm010096544
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
347.28
ų
Cell a
9.3247
Å
Cell b
9.3247
Å
Cell c
9.3247
Å
α angle
141.11
°
β angle
136.44
°
γ angle
59.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Pr3Dy2
Rb
3.00 · 37.5%
Pr
3.00 · 37.5%
Dy
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6117
eV/atom
Formation energy
0.6108
eV/atom
Corrected total energy
-21.5759
eV
Raw total energy
-21.5759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
12.9445
Total magnetisation
1.1367
μB

Additional Information

Prototype ID

A2B3C3_146_spg71

Decomposition

PrDy5 Rb Pr

Computed at

2024-06-24 11:48:43.812635

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: agm010096544).

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 agm010096544
data_agm010096544
_cell_length_a     9.32474
_cell_length_b     9.32474
_cell_length_c     9.32474
_cell_angle_alpha  141.10826
_cell_angle_beta   136.44130
_cell_angle_gamma  59.80116
_cell_volume       347.28239
_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 0.36990 0.86990 0.50000 1.00000
  Rb2 Rb 0.50000 0.50000 0.00000 1.00000
  Rb3 Rb 0.63010 0.13010 0.50000 1.00000
  Pr1 Pr 0.88256 0.38256 0.50000 1.00000
  Pr2 Pr 0.11744 0.61744 0.50000 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.77091 0.77091 0.00000 1.00000
  Dy2 Dy 0.22909 0.22909 0.00000 1.00000
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