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Rb3Eu2Br7

Alexandria ALEX

Alex-ID: agm101523965 · Space group: P1 (#1)

Basic Information

Formula
Rb3Eu2Br7
Alex-ID
agm101523965
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
765.72
ų
Cell a
7.9522
Å
Cell b
8.1210
Å
Cell c
15.3103
Å
α angle
72.56
°
β angle
64.67
°
γ angle
59.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Eu2Br7
Rb
3.00 · 25.0%
Eu
2.00 · 16.7%
Br
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0836
eV/atom
Formation energy
-1.8199
eV/atom
Corrected total energy
-57.0007
eV
Raw total energy
-57.0007
eV

Electronic Structure

Indirect band gap
1.1024
eV
Direct band gap
1.1024
eV
DOS at Fermi level
-0.1757
Total magnetisation
14.0000
μB

Additional Information

Prototype ID

A2B3C7_728_spg1

Decomposition

RbEuBr3 Rb2EuBr4

Computed at

2025-05-18 14:24:49

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: agm101523965).

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 agm101523965
data_agm101523965
_cell_length_a     7.95216
_cell_length_b     8.12100
_cell_length_c     15.31031
_cell_angle_alpha  72.56139
_cell_angle_beta   64.67172
_cell_angle_gamma  59.50404
_cell_volume       765.71732
_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 0.99773 0.00197 0.99983 1.00000
  Rb2 Rb 0.77702 0.62492 0.29945 1.00000
  Rb3 Rb 0.21968 0.37955 0.69983 1.00000
  Eu1 Eu 0.65868 0.67089 0.00013 1.00000
  Eu2 Eu 0.33666 0.33305 0.99964 1.00000
  Br1 Br 0.52439 0.47771 0.50146 1.00000
  Br2 Br 0.91016 0.34991 0.12260 1.00000
  Br3 Br 0.54356 0.96844 0.12421 1.00000
  Br4 Br 0.27285 0.60279 0.12471 1.00000
  Br5 Br 0.08520 0.65419 0.87709 1.00000
  Br6 Br 0.72248 0.40112 0.87524 1.00000
  Br7 Br 0.45159 0.03545 0.87583 1.00000
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