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Rb2DyAsCO7

Alexandria ALEX

Alex-ID: agm010903033 · Space group: P2_1/m (#11)

Basic Information

Formula
Rb2DyAsCO7
Alex-ID
agm010903033
Elements
5
Sites
24
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
473.05
ų
Cell a
6.0685
Å
Cell b
7.4272
Å
Cell c
10.4960
Å
α angle
90.00
°
β angle
90.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2DyAsCO7
Rb
4.00 · 16.7%
Dy
2.00 · 8.3%
As
2.00 · 8.3%
C
2.00 · 8.3%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0153
eV/atom
Formation energy
-2.4627
eV/atom
Corrected total energy
-169.3440
eV
Raw total energy
-159.5119
eV

Electronic Structure

Indirect band gap
3.4139
eV
Direct band gap
3.4567
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0910
μB

Additional Information

Prototype ID

ABCD2E7_84_spg2

Decomposition

Rb3Dy(AsO4)2 RbDy(CO3)2

Computed at

2025-02-27 03:45:00

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: agm010903033).

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 agm010903033
data_agm010903033
_cell_length_a     6.06852
_cell_length_b     7.42724
_cell_length_c     10.49604
_cell_angle_alpha  90.00000
_cell_angle_beta   90.63885
_cell_angle_gamma  90.00000
_cell_volume       473.05206
_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 0.74548 0.98520 0.20979 1.00000
  Rb2 Rb 0.74548 0.51480 0.20979 1.00000
  Rb3 Rb 0.25452 0.01480 0.79021 1.00000
  Rb4 Rb 0.25452 0.48520 0.79021 1.00000
  Dy1 Dy 0.20817 0.25000 0.37313 1.00000
  Dy2 Dy 0.79183 0.75000 0.62687 1.00000
  As1 As 0.28147 0.75000 0.43502 1.00000
  As2 As 0.71853 0.25000 0.56498 1.00000
  C1 C 0.26072 0.25000 0.11191 1.00000
  C2 C 0.73928 0.75000 0.88809 1.00000
  O1 O 0.70674 0.75000 0.00646 1.00000
  O2 O 0.06362 0.25000 0.16319 1.00000
  O3 O 0.42594 0.25000 0.19630 1.00000
  O4 O 0.20614 0.55852 0.35388 1.00000
  O5 O 0.20614 0.94148 0.35388 1.00000
  O6 O 0.84762 0.25000 0.41882 1.00000
  O7 O 0.56474 0.75000 0.45767 1.00000
  O8 O 0.43526 0.25000 0.54233 1.00000
  O9 O 0.15238 0.75000 0.58118 1.00000
  O10 O 0.79386 0.05852 0.64612 1.00000
  O11 O 0.79386 0.44148 0.64612 1.00000
  O12 O 0.57406 0.75000 0.80370 1.00000
  O13 O 0.93638 0.75000 0.83681 1.00000
  O14 O 0.29326 0.25000 0.99354 1.00000
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