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KMgPb4

Alexandria ALEX

Alex-ID: agm003748879 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
KMgPb4
Alex-ID
agm003748879
Elements
3
Sites
12
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
479.02
ų
Cell a
7.4931
Å
Cell b
7.4931
Å
Cell c
8.5316
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMgPb4
K
2.00 · 16.7%
Mg
2.00 · 16.7%
Pb
8.00 · 66.7%

Energy & Stability

Energy above hull
0.3466
eV/atom
Formation energy
0.2270
eV/atom
Corrected total energy
-32.3360
eV
Raw total energy
-32.3360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
8.6035
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4_54_spg127

Decomposition

MgPb KPb2 Pb

Computed at

2022-04-18 16:19:42.092520

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: agm003748879).

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 agm003748879
data_agm003748879
_cell_length_a     7.49307
_cell_length_b     7.49307
_cell_length_c     8.53161
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       479.01669
_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 0.50000 0.00000 0.50000 1.00000
  K2 K 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.64778 0.14778 0.00000 1.00000
  Pb2 Pb 0.85222 0.64778 0.00000 1.00000
  Pb3 Pb 0.14778 0.35222 0.00000 1.00000
  Pb4 Pb 0.35222 0.85222 0.00000 1.00000
  Pb5 Pb 0.00000 0.00000 0.32704 1.00000
  Pb6 Pb 0.50000 0.50000 0.67296 1.00000
  Pb7 Pb 0.00000 0.00000 0.67296 1.00000
  Pb8 Pb 0.50000 0.50000 0.32704 1.00000
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