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KCr

Alexandria ALEX

Alex-ID: agm005448580 · Space group: Cm (#8)

Basic Information

Formula
KCr
Alex-ID
agm005448580
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
221.59
ų
Cell a
7.4524
Å
Cell b
7.4524
Å
Cell c
8.5773
Å
α angle
81.00
°
β angle
81.00
°
γ angle
28.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCr
K
3.00 · 50.0%
Cr
3.00 · 50.0%

Energy & Stability

Energy above hull
0.9373
eV/atom
Formation energy
0.9373
eV/atom
Corrected total energy
-26.5527
eV
Raw total energy
-26.5527
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
4.2339
Total magnetisation
4.6525
μB

Additional Information

Prototype ID

AB_1532_spg8

Decomposition

Cr K

Computed at

2023-03-22 22:06:26.569877

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: agm005448580).

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 agm005448580
data_agm005448580
_cell_length_a     7.45236
_cell_length_b     7.45236
_cell_length_c     8.57728
_cell_angle_alpha  81.00286
_cell_angle_beta   81.00286
_cell_angle_gamma  28.12140
_cell_volume       221.59217
_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 0.96019 0.96019 0.12479 1.00000
  K2 K 0.98203 0.98203 0.57905 1.00000
  K3 K 0.23305 0.23305 0.89328 1.00000
  Cr1 Cr 0.29056 0.29056 0.41416 1.00000
  Cr2 Cr 0.70032 0.70032 0.54119 1.00000
  Cr3 Cr 0.66719 0.66719 0.28086 1.00000
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