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KYPb

Alexandria ALEX

Alex-ID: agm003087948 · Space group: Amm2 (#38)

Basic Information

Formula
KYPb
Alex-ID
agm003087948
Elements
3
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
260.08
ų
Cell a
7.1489
Å
Cell b
6.1785
Å
Cell c
6.1785
Å
α angle
88.05
°
β angle
102.07
°
γ angle
77.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KYPb
Pb
2.00 · 33.3%
Y
2.00 · 33.3%
K
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2799
eV/atom
Formation energy
-0.1023
eV/atom
Corrected total energy
-23.1609
eV
Raw total energy
-23.1609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0132
eV
DOS at Fermi level
4.0640
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2284_spg38

Decomposition

Y5Pb4 K KPb

Computed at

2015-06-16 02:48:36

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: agm003087948).

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 agm003087948
data_agm003087948
_cell_length_a     7.14890
_cell_length_b     6.17855
_cell_length_c     6.17849
_cell_angle_alpha  88.05351
_cell_angle_beta   102.07094
_cell_angle_gamma  77.90634
_cell_volume       260.08098
_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
  Pb1 Pb 0.56610 0.54514 0.17110 1.00000
  Pb2 Pb 0.56715 0.04481 0.67123 1.00000
  Y1 Y 0.60591 0.03520 0.18092 1.00000
  Y2 Y 0.60622 0.53502 0.68114 1.00000
  K1 K 0.09574 0.40972 0.30695 1.00000
  K2 K 0.09613 0.90964 0.80646 1.00000
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