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K3Mg7Pb4

Alexandria ALEX

Alex-ID: agm005705123 · Space group: C2/m (#12)

Basic Information

Formula
K3Mg7Pb4
Alex-ID
agm005705123
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
424.95
ų
Cell a
5.0089
Å
Cell b
9.5962
Å
Cell c
9.8067
Å
α angle
72.05
°
β angle
75.20
°
γ angle
74.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Mg7Pb4
K
3.00 · 21.4%
Mg
7.00 · 50.0%
Pb
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0578
eV/atom
Formation energy
-0.0672
eV/atom
Corrected total energy
-30.2422
eV
Raw total energy
-30.2422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8215
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_34_spg12

Decomposition

K3Mg18Pb11 Mg KPb

Computed at

2023-06-29 17:13:35.659443

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: agm005705123).

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 agm005705123
data_agm005705123
_cell_length_a     5.00894
_cell_length_b     9.59619
_cell_length_c     9.80672
_cell_angle_alpha  72.04559
_cell_angle_beta   75.20371
_cell_angle_gamma  74.87143
_cell_volume       424.95447
_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 0.30461 0.19205 0.19872 1.00000
  K2 K 0.69539 0.80795 0.80128 1.00000
  K3 K 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.32628 0.82478 0.52266 1.00000
  Mg2 Mg 0.49384 0.21242 0.79989 1.00000
  Mg3 Mg 0.83840 0.40079 0.92242 1.00000
  Mg4 Mg 0.67372 0.17522 0.47734 1.00000
  Mg5 Mg 0.16160 0.59921 0.07758 1.00000
  Mg6 Mg 0.00000 0.00000 0.00000 1.00000
  Mg7 Mg 0.50616 0.78758 0.20011 1.00000
  Pb1 Pb 0.65920 0.45699 0.22460 1.00000
  Pb2 Pb 0.34080 0.54301 0.77540 1.00000
  Pb3 Pb 0.88016 0.90849 0.33120 1.00000
  Pb4 Pb 0.11984 0.09151 0.66880 1.00000
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