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KRe

Alexandria ALEX

Alex-ID: agm004465751 · Space group: P4/mmm (#123)

Basic Information

Formula
KRe
Alex-ID
agm004465751
Elements
2
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
503.50
ų
Cell a
12.4505
Å
Cell b
12.4505
Å
Cell c
3.2481
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRe
K
8.00 · 50.0%
Re
8.00 · 50.0%

Energy & Stability

Energy above hull
1.0668
eV/atom
Formation energy
1.0668
eV/atom
Corrected total energy
-91.3338
eV
Raw total energy
-91.3338
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4982
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB_2950_spg123

Decomposition

Re K

Computed at

2022-05-30 07:57:42.636316

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: agm004465751).

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 agm004465751
data_agm004465751
_cell_length_a     12.45046
_cell_length_b     12.45046
_cell_length_c     3.24812
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       503.50491
_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 0.50140 0.84611 0.50000 1.00000
  K2 K 0.49860 0.15389 0.50000 1.00000
  K3 K 0.15389 0.50140 0.50000 1.00000
  K4 K 0.84611 0.49860 0.50000 1.00000
  K5 K 0.77237 0.00178 0.00000 1.00000
  K6 K 0.22763 0.99822 0.00000 1.00000
  K7 K 0.99822 0.77237 0.00000 1.00000
  K8 K 0.00178 0.22763 0.00000 1.00000
  Re1 Re 0.70619 0.70472 0.50000 1.00000
  Re2 Re 0.29381 0.29528 0.50000 1.00000
  Re3 Re 0.29528 0.70619 0.50000 1.00000
  Re4 Re 0.70472 0.29381 0.50000 1.00000
  Re5 Re 0.60808 0.60712 0.00000 1.00000
  Re6 Re 0.39192 0.39288 0.00000 1.00000
  Re7 Re 0.39288 0.60808 0.00000 1.00000
  Re8 Re 0.60712 0.39192 0.00000 1.00000
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