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K2Re

Alexandria ALEX

Alex-ID: agm005471109 · Space group: C2/m (#12)

Basic Information

Formula
K2Re
Alex-ID
agm005471109
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
214.62
ų
Cell a
10.3515
Å
Cell b
10.3515
Å
Cell c
7.7424
Å
α angle
69.23
°
β angle
69.23
°
γ angle
16.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Re
K
4.00 · 66.7%
Re
2.00 · 33.3%

Energy & Stability

Energy above hull
1.0818
eV/atom
Formation energy
1.0818
eV/atom
Corrected total energy
-22.8143
eV
Raw total energy
-22.8143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.3840
Total magnetisation
1.0042
μB

Additional Information

Prototype ID

AB2_2209_spg12

Decomposition

Re K

Computed at

2023-03-22 22:28:40.056619

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: agm005471109).

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 agm005471109
data_agm005471109
_cell_length_a     10.35151
_cell_length_b     10.35151
_cell_length_c     7.74241
_cell_angle_alpha  69.22694
_cell_angle_beta   69.22694
_cell_angle_gamma  16.08586
_cell_volume       214.61897
_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 0.84292 0.84292 0.14917 1.00000
  K2 K 0.10303 0.10303 0.40294 1.00000
  K3 K 0.15708 0.15708 0.85083 1.00000
  K4 K 0.89697 0.89697 0.59706 1.00000
  Re1 Re 0.49991 0.49991 0.85530 1.00000
  Re2 Re 0.50009 0.50009 0.14470 1.00000
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