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BaMg2PbCl8

Alexandria ALEX

Alex-ID: agm004884089 · Space group: P-3 (#147)

Basic Information

Formula
BaMg2PbCl8
Alex-ID
agm004884089
Elements
4
Sites
12
Space group
P-3 (#147)
Crystal system
trigonal
Volume
372.40
ų
Cell a
6.6542
Å
Cell b
6.6542
Å
Cell c
9.7114
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaMg2PbCl8
Ba
1.00 · 8.3%
Mg
2.00 · 16.7%
Pb
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1156
eV/atom
Formation energy
-2.1396
eV/atom
Corrected total energy
-44.5262
eV
Raw total energy
-44.5262
eV

Electronic Structure

Indirect band gap
4.2400
eV
Direct band gap
4.3898
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_320_spg147

Decomposition

MgCl2 BaCl2 PbCl2

Computed at

2023-01-01 22:22:48.202122

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: agm004884089).

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 agm004884089
data_agm004884089
_cell_length_a     6.65420
_cell_length_b     6.65420
_cell_length_c     9.71140
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       372.39548
_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 0.66667 0.33333 0.23022 1.00000
  Mg2 Mg 0.33333 0.66667 0.76978 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.33333 0.66667 0.00709 1.00000
  Cl2 Cl 0.31330 0.30848 0.29113 1.00000
  Cl3 Cl 0.69152 0.00481 0.29113 1.00000
  Cl4 Cl 0.66667 0.33333 0.99291 1.00000
  Cl5 Cl 0.30848 0.99519 0.70887 1.00000
  Cl6 Cl 0.68670 0.69152 0.70887 1.00000
  Cl7 Cl 0.00481 0.31330 0.70887 1.00000
  Cl8 Cl 0.99519 0.68670 0.29113 1.00000
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