Navigation

HEAS Data Platform · Materials Science Database

RbDy2AgBr8

Alexandria ALEX

Alex-ID: agm004907752 · Space group: P2/m (#10)

Basic Information

Formula
RbDy2AgBr8
Alex-ID
agm004907752
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
447.30
ų
Cell a
7.2915
Å
Cell b
7.1734
Å
Cell c
8.6447
Å
α angle
90.00
°
β angle
89.93
°
γ angle
81.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbDy2AgBr8
Rb
1.00 · 8.3%
Dy
2.00 · 16.7%
Ag
1.00 · 8.3%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0620
eV/atom
Formation energy
-1.5544
eV/atom
Corrected total energy
-45.0620
eV
Raw total energy
-45.0620
eV

Electronic Structure

Indirect band gap
2.7235
eV
Direct band gap
2.8083
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_299_spg10

Decomposition

Rb3DyBr6 DyBr3 AgBr

Computed at

2022-12-19 02:02:30.389389

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: agm004907752).

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 agm004907752
data_agm004907752
_cell_length_a     7.29147
_cell_length_b     7.17338
_cell_length_c     8.64474
_cell_angle_alpha  90.00461
_cell_angle_beta   89.92535
_cell_angle_gamma  81.59607
_cell_volume       447.30355
_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 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.50014 0.50022 0.75892 1.00000
  Dy2 Dy 0.49986 0.49978 0.24108 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.15954 0.72590 0.21773 1.00000
  Br2 Br 0.62349 0.72189 0.00018 1.00000
  Br3 Br 0.84005 0.27246 0.21707 1.00000
  Br4 Br 0.84046 0.27410 0.78227 1.00000
  Br5 Br 0.37651 0.27811 0.99982 1.00000
  Br6 Br 0.15995 0.72754 0.78293 1.00000
  Br7 Br 0.61553 0.71041 0.49968 1.00000
  Br8 Br 0.38447 0.28959 0.50032 1.00000
Get direct link