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HEAS Data Platform · Materials Science Database

BaMgPb11

Alexandria ALEX

Alex-ID: agm005704482 · Space group: C2/m (#12)

Basic Information

Formula
BaMgPb11
Alex-ID
agm005704482
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
427.61
ų
Cell a
6.4658
Å
Cell b
8.7060
Å
Cell c
8.6444
Å
α angle
83.13
°
β angle
68.04
°
γ angle
71.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaMgPb11
Ba
1.00 · 7.7%
Mg
1.00 · 7.7%
Pb
11.00 · 84.6%

Energy & Stability

Energy above hull
0.0356
eV/atom
Formation energy
-0.0955
eV/atom
Corrected total energy
-45.5504
eV
Raw total energy
-45.5503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
6.7690
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

BaPb3 Ba(MgPb)2 Pb

Computed at

2023-06-29 15:36:55.174476

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: agm005704482).

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 agm005704482
data_agm005704482
_cell_length_a     6.46581
_cell_length_b     8.70599
_cell_length_c     8.64437
_cell_angle_alpha  83.13366
_cell_angle_beta   68.03810
_cell_angle_gamma  71.35700
_cell_volume       427.61134
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Pb1 Pb 0.29442 0.22151 0.21193 1.00000
  Pb2 Pb 0.70558 0.77849 0.78807 1.00000
  Pb3 Pb 0.49365 0.77849 0.21193 1.00000
  Pb4 Pb 0.50635 0.22151 0.78807 1.00000
  Pb5 Pb 0.35425 0.64213 0.64837 1.00000
  Pb6 Pb 0.64575 0.35787 0.35163 1.00000
  Pb7 Pb 0.99737 0.35787 0.64837 1.00000
  Pb8 Pb 0.00263 0.64213 0.35163 1.00000
  Pb9 Pb 0.00000 0.50000 0.00000 1.00000
  Pb10 Pb 0.50000 0.00000 0.50000 1.00000
  Pb11 Pb 0.00000 0.00000 0.50000 1.00000
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