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Rb2ErCuBr6

Alexandria ALEX

Alex-ID: agm004924596 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Rb2ErCuBr6
Alex-ID
agm004924596
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
329.57
ų
Cell a
7.6550
Å
Cell b
7.6554
Å
Cell c
7.8141
Å
α angle
60.54
°
β angle
60.55
°
γ angle
89.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2ErCuBr6
Rb
2.00 · 20.0%
Er
1.00 · 10.0%
Cu
1.00 · 10.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0794
eV/atom
Formation energy
-1.4655
eV/atom
Corrected total energy
-35.3499
eV
Raw total energy
-35.3499
eV

Electronic Structure

Indirect band gap
1.8782
eV
Direct band gap
2.1690
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

RbCuBr2 Rb5ErBr8 ErBr3

Computed at

2022-07-22 12:57:22.216875

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: agm004924596).

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 agm004924596
data_agm004924596
_cell_length_a     7.65502
_cell_length_b     7.65539
_cell_length_c     7.81408
_cell_angle_alpha  60.54451
_cell_angle_beta   60.54539
_cell_angle_gamma  89.81100
_cell_volume       329.56595
_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 0.75009 0.25007 0.49985 1.00000
  Rb2 Rb 0.24991 0.74993 0.50016 1.00000
  Er1 Er 1.00000 0.00000 0.99999 1.00000
  Cu1 Cu 0.50000 0.50000 0.99999 1.00000
  Br1 Br 0.24648 0.24643 0.50720 1.00000
  Br2 Br 0.74424 0.74369 0.99992 1.00000
  Br3 Br 0.25720 0.74329 0.00006 1.00000
  Br4 Br 0.74280 0.25671 0.99995 1.00000
  Br5 Br 0.25575 0.25631 0.00009 1.00000
  Br6 Br 0.75352 0.75357 0.49280 1.00000
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