Navigation

HEAS Data Platform · Materials Science Database

KBe(ReO4)2

Alexandria ALEX

Alex-ID: agm004875208 · Space group: C2/m (#12)

Basic Information

Formula
KBe(ReO4)2
Alex-ID
agm004875208
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
212.44
ų
Cell a
5.2292
Å
Cell b
6.7632
Å
Cell c
7.3065
Å
α angle
66.75
°
β angle
69.03
°
γ angle
67.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBe(ReO4)2
K
1.00 · 8.3%
Be
1.00 · 8.3%
Re
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2686
eV/atom
Formation energy
-2.1388
eV/atom
Corrected total energy
-95.0553
eV
Raw total energy
-89.4370
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0302
eV
DOS at Fermi level
5.2321
Total magnetisation
-0.9519
μB

Additional Information

Prototype ID

ABC2D8_38_spg12

Decomposition

KReO4 BeO ReO3

Computed at

2022-08-10 13:54:28.593224

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: agm004875208).

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 agm004875208
data_agm004875208
_cell_length_a     5.22923
_cell_length_b     6.76320
_cell_length_c     7.30654
_cell_angle_alpha  66.74679
_cell_angle_beta   69.03206
_cell_angle_gamma  67.25726
_cell_volume       212.43699
_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 0.50000 0.50000 0.50000 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Re1 Re 0.31001 0.23304 0.14694 1.00000
  Re2 Re 0.68999 0.76696 0.85306 1.00000
  O1 O 0.85041 0.65153 0.64765 1.00000
  O2 O 0.67719 0.55475 0.09087 1.00000
  O3 O 0.14959 0.34847 0.35235 1.00000
  O4 O 0.32281 0.44525 0.90913 1.00000
  O5 O 0.66647 0.05412 0.15872 1.00000
  O6 O 0.33353 0.94588 0.84128 1.00000
  O7 O 0.12069 0.05412 0.15872 1.00000
  O8 O 0.87931 0.94588 0.84128 1.00000
Get direct link