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Rb2DyScO4

Alexandria ALEX

Alex-ID: agm004868554 · Space group: Imma (#74)

Basic Information

Formula
Rb2DyScO4
Alex-ID
agm004868554
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
255.86
ų
Cell a
7.1239
Å
Cell b
7.1239
Å
Cell c
7.2370
Å
α angle
120.52
°
β angle
120.52
°
γ angle
89.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2DyScO4
Rb
4.00 · 25.0%
Dy
2.00 · 12.5%
Sc
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1759
eV/atom
Formation energy
-2.8754
eV/atom
Corrected total energy
-111.4121
eV
Raw total energy
-105.7938
eV

Electronic Structure

Indirect band gap
2.5499
eV
Direct band gap
2.5499
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

RbDyO2 RbScO2

Computed at

2023-01-28 03:08:24.622234

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: agm004868554).

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 agm004868554
data_agm004868554
_cell_length_a     7.12387
_cell_length_b     7.12386
_cell_length_c     7.23696
_cell_angle_alpha  120.52330
_cell_angle_beta   120.52313
_cell_angle_gamma  89.86195
_cell_volume       255.86428
_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 0.50000 0.00000 0.00000 1.00000
  Rb2 Rb 0.50000 0.00000 0.50000 1.00000
  Rb3 Rb 0.00000 1.00000 0.50000 1.00000
  Rb4 Rb 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.00000 0.50000 1.00000 1.00000
  Dy2 Dy 1.00000 0.50000 0.50000 1.00000
  Sc1 Sc 0.49999 0.50000 0.50000 1.00000
  Sc2 Sc 0.99999 0.00000 1.00000 1.00000
  O1 O 0.17813 0.73792 0.95797 1.00000
  O2 O 0.76208 0.32187 0.54203 1.00000
  O3 O 0.23792 0.67813 0.45798 1.00000
  O4 O 0.82187 0.26207 0.04202 1.00000
  O5 O 0.76943 0.73091 0.94593 1.00000
  O6 O 0.76910 0.73057 0.55407 1.00000
  O7 O 0.23090 0.26943 0.44593 1.00000
  O8 O 0.23057 0.26910 0.05407 1.00000
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