K12Mg(Pb2O5)2

Alexandria ALEX

Alex-ID: agm005288688 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

K12Mg(Pb2O5)2

Alex-ID

agm005288688

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

668.83

Å³

Cell a

6.3809

Cell b

8.5477

Cell c

12.3994

α angle

85.01

β angle

83.47

γ angle

87.20

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K12Mg(Pb2O5)2

12.00 · 44.4%

1.00 · 3.7%

4.00 · 14.8%

10.00 · 37.0%

Energy & Stability

Energy above hull

0.1073

eV/atom

Formation energy

-1.4505

eV/atom

Corrected total energy

-118.3995

Raw total energy

-111.3766

Electronic Structure

Indirect band gap

0.5096

Direct band gap

0.5976

DOS at Fermi level

-0.1326

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB4C10D12_7_spg1

Decomposition

K4PbO3 K6Pb2O5 KPb MgO

Computed at

2024-10-06 14:30:11

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: agm005288688).

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 agm005288688
data_agm005288688
_cell_length_a     6.38089
_cell_length_b     8.54768
_cell_length_c     12.39940
_cell_angle_alpha  85.00767
_cell_angle_beta   83.46700
_cell_angle_gamma  87.20283
_cell_volume       668.82748
_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 0.39994 0.60890 0.36119 1.00000
  K2 K 0.50335 0.46501 0.62394 1.00000
  K3 K 0.90453 0.45728 0.36900 1.00000
  K4 K 0.98264 0.60210 0.62080 1.00000
  K5 K 0.31518 0.91562 0.12332 1.00000
  K6 K 0.75753 0.93836 0.89154 1.00000
  K7 K 0.35678 0.45425 0.07568 1.00000
  K8 K 0.79561 0.53210 0.89948 1.00000
  K9 K 0.78135 0.69753 0.14164 1.00000
  K10 K 0.11163 0.22926 0.89480 1.00000
  K11 K 0.38933 0.17314 0.35950 1.00000
  K12 K 0.56762 0.94325 0.61386 1.00000
  Mg1 Mg 0.56902 0.27431 0.82578 1.00000
  Pb1 Pb 0.88323 0.88471 0.36594 1.00000
  Pb2 Pb 0.09852 0.18824 0.63404 1.00000
  Pb3 Pb 0.78801 0.18718 0.13946 1.00000
  Pb4 Pb 0.32990 0.71982 0.85311 1.00000
  O1 O 0.64349 0.97403 0.23769 1.00000
  O2 O 0.38883 0.16979 0.73006 1.00000
  O3 O 0.63219 0.20135 0.98223 1.00000
  O4 O 0.52178 0.72787 0.99259 1.00000
  O5 O 0.70314 0.70625 0.47277 1.00000
  O6 O 0.19866 0.38000 0.51174 1.00000
  O7 O 0.61579 0.37282 0.22796 1.00000
  O8 O 0.37828 0.45916 0.85517 1.00000
  O9 O 0.07203 0.72082 0.26835 1.00000
  O10 O 0.85331 0.32517 0.74084 1.00000

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