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BaMgPb3

Alexandria ALEX

Alex-ID: agm005808910 · Space group: I4mm (#107)

Basic Information

Formula
BaMgPb3
Alex-ID
agm005808910
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
171.33
ų
Cell a
5.4211
Å
Cell b
5.4215
Å
Cell c
6.9729
Å
α angle
67.21
°
β angle
67.16
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaMgPb3
Ba
1.00 · 20.0%
Mg
1.00 · 20.0%
Pb
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0647
eV/atom
Formation energy
-0.2761
eV/atom
Corrected total energy
-16.0228
eV
Raw total energy
-16.0228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
1.6717
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

BaPb3 Ba(MgPb)2 Pb

Computed at

2023-07-07 19:21:20.276825

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: agm005808910).

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 agm005808910
data_agm005808910
_cell_length_a     5.42114
_cell_length_b     5.42149
_cell_length_c     6.97286
_cell_angle_alpha  67.20726
_cell_angle_beta   67.16121
_cell_angle_gamma  90.06476
_cell_volume       171.33142
_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 0.39256 0.19599 0.91983 1.00000
  Mg1 Mg 0.03501 0.83907 0.63460 1.00000
  Pb1 Pb 0.64572 0.94951 0.41359 1.00000
  Pb2 Pb 0.14626 0.44917 0.41361 1.00000
  Pb3 Pb 0.78822 0.59144 0.12950 1.00000
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