K(Mg2Pb)2

Alexandria ALEX

Alex-ID: agm014884420 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula

K(Mg2Pb)2

Alex-ID

agm014884420

Elements

Sites

Space group

Pnma (#62)

Crystal system

orthorhombic

Volume

835.78

Å³

Cell a

4.6006

Cell b

8.8725

Cell c

20.4754

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K(Mg2Pb)2

4.00 · 14.3%

16.00 · 57.1%

8.00 · 28.6%

Energy & Stability

Energy above hull

0.0223

eV/atom

Formation energy

-0.0912

eV/atom

Corrected total energy

-62.1415

Raw total energy

-62.1415

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0169

DOS at Fermi level

11.0411

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4_2480_spg62

Decomposition

K3Mg18Pb11 Mg KPb

Computed at

2024-12-22 09:25:20

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: agm014884420).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm014884420
data_agm014884420
_cell_length_a     4.60060
_cell_length_b     8.87252
_cell_length_c     20.47536
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       835.78247
_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 0.25000 0.03865 0.10364 1.00000
  K2 K 0.75000 0.96135 0.89636 1.00000
  K3 K 0.75000 0.53865 0.39636 1.00000
  K4 K 0.25000 0.46135 0.60364 1.00000
  Mg1 Mg 0.75000 0.36203 0.19121 1.00000
  Mg2 Mg 0.25000 0.63797 0.80879 1.00000
  Mg3 Mg 0.25000 0.86203 0.30879 1.00000
  Mg4 Mg 0.75000 0.13797 0.69121 1.00000
  Mg5 Mg 0.75000 0.72678 0.19548 1.00000
  Mg6 Mg 0.25000 0.27322 0.80452 1.00000
  Mg7 Mg 0.25000 0.22678 0.30452 1.00000
  Mg8 Mg 0.75000 0.77322 0.69548 1.00000
  Mg9 Mg 0.75000 0.38449 0.03625 1.00000
  Mg10 Mg 0.25000 0.61551 0.96375 1.00000
  Mg11 Mg 0.25000 0.88449 0.46375 1.00000
  Mg12 Mg 0.75000 0.11551 0.53625 1.00000
  Mg13 Mg 0.75000 0.44485 0.88945 1.00000
  Mg14 Mg 0.25000 0.55515 0.11055 1.00000
  Mg15 Mg 0.25000 0.94485 0.61055 1.00000
  Mg16 Mg 0.75000 0.05515 0.38945 1.00000
  Pb1 Pb 0.75000 0.74009 0.04523 1.00000
  Pb2 Pb 0.25000 0.25991 0.95477 1.00000
  Pb3 Pb 0.25000 0.24009 0.45477 1.00000
  Pb4 Pb 0.75000 0.75991 0.54523 1.00000
  Pb5 Pb 0.75000 0.04376 0.24414 1.00000
  Pb6 Pb 0.25000 0.95624 0.75586 1.00000
  Pb7 Pb 0.25000 0.54376 0.25586 1.00000
  Pb8 Pb 0.75000 0.45624 0.74414 1.00000

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