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BaMn(PbCl4)2

Alexandria ALEX

Alex-ID: agm004915751 · Space group: P2/m (#10)

Basic Information

Formula
BaMn(PbCl4)2
Alex-ID
agm004915751
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
383.43
ų
Cell a
6.6986
Å
Cell b
6.5330
Å
Cell c
8.7632
Å
α angle
90.00
°
β angle
90.00
°
γ angle
88.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaMn(PbCl4)2
Ba
1.00 · 8.3%
Mn
1.00 · 8.3%
Pb
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0478
eV/atom
Formation energy
-1.8399
eV/atom
Corrected total energy
-50.6180
eV
Raw total energy
-50.6180
eV

Electronic Structure

Indirect band gap
2.2812
eV
Direct band gap
2.2932
eV
DOS at Fermi level
0.0000
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

MnCl2 BaCl2 PbCl2

Computed at

2022-12-20 14:24:44.880004

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: agm004915751).

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 agm004915751
data_agm004915751
_cell_length_a     6.69858
_cell_length_b     6.53301
_cell_length_c     8.76316
_cell_angle_alpha  89.99748
_cell_angle_beta   89.99955
_cell_angle_gamma  88.96872
_cell_volume       383.43033
_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 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.50000 0.49998 0.76928 1.00000
  Pb2 Pb 0.50000 0.50002 0.23072 1.00000
  Cl1 Cl 0.15626 0.78141 0.20894 1.00000
  Cl2 Cl 0.69021 0.75434 0.99997 1.00000
  Cl3 Cl 0.84368 0.21854 0.20892 1.00000
  Cl4 Cl 0.84374 0.21859 0.79106 1.00000
  Cl5 Cl 0.30979 0.24566 0.00003 1.00000
  Cl6 Cl 0.15632 0.78146 0.79108 1.00000
  Cl7 Cl 0.63759 0.72511 0.50001 1.00000
  Cl8 Cl 0.36241 0.27489 0.49999 1.00000
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