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KRbBeBr4

Alexandria ALEX

Alex-ID: agm066430028 · Space group: P2_1/m (#11)

Basic Information

Formula
KRbBeBr4
Alex-ID
agm066430028
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
500.98
ų
Cell a
7.1966
Å
Cell b
7.2450
Å
Cell c
9.9094
Å
α angle
75.85
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRbBeBr4
K
2.00 · 14.3%
Rb
2.00 · 14.3%
Be
2.00 · 14.3%
Br
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0075
eV/atom
Formation energy
-1.4706
eV/atom
Corrected total energy
-45.5629
eV
Raw total energy
-45.5629
eV

Electronic Structure

Indirect band gap
4.2970
eV
Direct band gap
4.2990
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_43_spg11

Decomposition

KRbBeBr4

Computed at

2024-11-05 08:26:26.757967

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: agm066430028).

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 agm066430028
data_agm066430028
_cell_length_a     7.19655
_cell_length_b     7.24500
_cell_length_c     9.90939
_cell_angle_alpha  75.84570
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       500.98026
_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
  K1 K 0.75000 0.23385 0.04853 1.00000
  K2 K 0.25000 0.76615 0.95147 1.00000
  Rb1 Rb 0.75000 0.28493 0.53737 1.00000
  Rb2 Rb 0.25000 0.71507 0.46263 1.00000
  Be1 Be 0.75000 0.69971 0.72335 1.00000
  Be2 Be 0.25000 0.30029 0.27665 1.00000
  Br1 Br 0.49358 0.48991 0.22077 1.00000
  Br2 Br 0.99358 0.51009 0.77923 1.00000
  Br3 Br 0.50642 0.51009 0.77923 1.00000
  Br4 Br 0.00642 0.48991 0.22077 1.00000
  Br5 Br 0.75000 0.91783 0.84513 1.00000
  Br6 Br 0.25000 0.08217 0.15487 1.00000
  Br7 Br 0.75000 0.81936 0.49718 1.00000
  Br8 Br 0.25000 0.18064 0.50282 1.00000
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