Rb3Dy2Cl9

Alexandria ALEX

Alex-ID: agm024358108 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Rb3Dy2Cl9

Alex-ID

agm024358108

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

1,012.81

Å³

Cell a

9.9061

Cell b

11.5408

Cell c

9.1900

α angle

81.82

β angle

85.87

γ angle

77.10

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb3Dy2Cl9

6.00 · 21.4%

4.00 · 14.3%

18.00 · 64.3%

Energy & Stability

Energy above hull

0.0076

eV/atom

Formation energy

-2.5669

eV/atom

Corrected total energy

-118.6634

Raw total energy

-118.6634

Electronic Structure

Indirect band gap

5.0876

Direct band gap

5.1003

DOS at Fermi level

0.0000

Total magnetisation

-0.0002

μB

Additional Information

Prototype ID

A2B3C9_26_spg167

Decomposition

RbDy2Cl7 Rb3DyCl6

Computed at

2025-03-13 05:15:46

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: agm024358108).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm024358108
data_agm024358108
_cell_length_a     9.90611
_cell_length_b     11.54080
_cell_length_c     9.18996
_cell_angle_alpha  81.81607
_cell_angle_beta   85.86786
_cell_angle_gamma  77.09968
_cell_volume       1012.80620
_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 0.76170 0.50010 0.38849 1.00000
  Rb2 Rb 0.66496 0.73759 0.89382 1.00000
  Rb3 Rb 0.84584 0.00871 0.25042 1.00000
  Rb4 Rb 0.15416 0.99129 0.74958 1.00000
  Rb5 Rb 0.33504 0.26241 0.10618 1.00000
  Rb6 Rb 0.23830 0.49990 0.61151 1.00000
  Dy1 Dy 0.38535 0.82663 0.35296 1.00000
  Dy2 Dy 0.81910 0.33226 0.85854 1.00000
  Dy3 Dy 0.61465 0.17337 0.64704 1.00000
  Dy4 Dy 0.18090 0.66774 0.14146 1.00000
  Cl1 Cl 0.59279 0.23448 0.36754 1.00000
  Cl2 Cl 0.64237 0.80765 0.26781 1.00000
  Cl3 Cl 0.11458 0.79220 0.38095 1.00000
  Cl4 Cl 0.70303 0.45808 0.05835 1.00000
  Cl5 Cl 0.58773 0.40730 0.68999 1.00000
  Cl6 Cl 0.67580 0.15263 0.93997 1.00000
  Cl7 Cl 0.97409 0.80108 0.00133 1.00000
  Cl8 Cl 0.08990 0.48850 0.28514 1.00000
  Cl9 Cl 0.28349 0.04868 0.37236 1.00000
  Cl10 Cl 0.71651 0.95132 0.62764 1.00000
  Cl11 Cl 0.91010 0.51150 0.71486 1.00000
  Cl12 Cl 0.41227 0.59270 0.31001 1.00000
  Cl13 Cl 0.02591 0.19892 0.99867 1.00000
  Cl14 Cl 0.32420 0.84737 0.06003 1.00000
  Cl15 Cl 0.29697 0.54192 0.94165 1.00000
  Cl16 Cl 0.88542 0.20780 0.61905 1.00000
  Cl17 Cl 0.35763 0.19235 0.73219 1.00000
  Cl18 Cl 0.40721 0.76552 0.63246 1.00000

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