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RbBePdBr

Alexandria ALEX

Alex-ID: agm002035995 · Space group: I4mm (#107)

Basic Information

Formula
RbBePdBr
Alex-ID
agm002035995
Elements
4
Sites
8
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
181.07
ų
Cell a
3.4268
Å
Cell b
15.6782
Å
Cell c
4.7975
Å
α angle
90.00
°
β angle
135.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbBePdBr
Be
2.00 · 25.0%
Br
2.00 · 25.0%
Rb
2.00 · 25.0%
Pd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8183
eV/atom
Formation energy
-0.3522
eV/atom
Corrected total energy
-25.9366
eV
Raw total energy
-25.9366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0518
eV
DOS at Fermi level
1.3881
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_150_spg107

Decomposition

BePd RbBr

Computed at

2021-09-28 19:27:47

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: agm002035995).

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 agm002035995
data_agm002035995
_cell_length_a     3.42681
_cell_length_b     15.67822
_cell_length_c     4.79748
_cell_angle_alpha  90.00000
_cell_angle_beta   135.37140
_cell_angle_gamma  90.00000
_cell_volume       181.07244
_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
  Be1 Be 0.00000 0.99085 0.00000 1.00000
  Be2 Be 0.00000 0.49085 0.50000 1.00000
  Br1 Br 0.00000 0.13010 0.00000 1.00000
  Br2 Br 0.00000 0.63010 0.50000 1.00000
  Rb1 Rb 0.00000 0.77454 0.00000 1.00000
  Rb2 Rb 0.00000 0.27454 0.50000 1.00000
  Pd1 Pd 0.00000 0.44690 0.00000 1.00000
  Pd2 Pd 0.00000 0.94690 0.50000 1.00000
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