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KYC

Alexandria ALEX

Alex-ID: agm003050737 · Space group: P4/nmm (#129)

Basic Information

Formula
KYC
Alex-ID
agm003050737
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
148.89
ų
Cell a
6.6591
Å
Cell b
4.7288
Å
Cell c
4.7284
Å
α angle
90.00
°
β angle
89.92
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KYC
Y
2.00 · 33.3%
K
2.00 · 33.3%
C
2.00 · 33.3%

Energy & Stability

Energy above hull
0.5268
eV/atom
Formation energy
0.3143
eV/atom
Corrected total energy
-31.6925
eV
Raw total energy
-31.6925
eV

Electronic Structure

Indirect band gap
0.5379
eV
Direct band gap
0.5379
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_17_spg129

Decomposition

Y2C Y4C5 K

Computed at

2015-06-16 08:01:55

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: agm003050737).

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 agm003050737
data_agm003050737
_cell_length_a     6.65909
_cell_length_b     4.72878
_cell_length_c     4.72837
_cell_angle_alpha  90.00113
_cell_angle_beta   89.91962
_cell_angle_gamma  89.93604
_cell_volume       148.89299
_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
  Y1 Y 0.48093 0.68194 0.79513 1.00000
  Y2 Y 0.48098 0.18183 0.29533 1.00000
  K1 K 0.04623 0.68148 0.29484 1.00000
  K2 K 0.91569 0.18188 0.79534 1.00000
  C1 C 0.60830 0.68156 0.29483 1.00000
  C2 C 0.35363 0.18224 0.79565 1.00000
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