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KYb3Sb2

Alexandria ALEX

Alex-ID: agm102256013 · Space group: P6/mmm (#191)

Basic Information

Formula
KYb3Sb2
Alex-ID
agm102256013
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
231.24
ų
Cell a
7.8112
Å
Cell b
7.8112
Å
Cell c
4.3692
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KYb3Sb2
K
1.00 · 16.7%
Yb
3.00 · 50.0%
Sb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1840
eV/atom
Formation energy
-0.6671
eV/atom
Corrected total energy
-17.9276
eV
Raw total energy
-17.9276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
48.5157
Total magnetisation
0.1297
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

KYbSb Yb5Sb3 K

Computed at

2025-05-16 20:17:47

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: agm102256013).

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 agm102256013
data_agm102256013
_cell_length_a     7.81122
_cell_length_b     7.81122
_cell_length_c     4.36916
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.84155
_cell_volume       231.23725
_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 0.00000 0.00000 0.00000 1.00000
  Yb1 Yb 0.00000 0.50000 0.50000 1.00000
  Yb2 Yb 0.50000 0.50000 0.50000 1.00000
  Yb3 Yb 0.50000 0.00000 0.50000 1.00000
  Sb1 Sb 0.66707 0.33293 0.00000 1.00000
  Sb2 Sb 0.33293 0.66707 0.00000 1.00000
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