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HEAS Data Platform · Materials Science Database

Ba2Mg5Pb4

Alexandria ALEX

Alex-ID: agm003366232 · Space group: Fmmm (#69)

Basic Information

Formula
Ba2Mg5Pb4
Alex-ID
agm003366232
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
354.40
ų
Cell a
6.8091
Å
Cell b
6.9631
Å
Cell c
9.2206
Å
α angle
79.60
°
β angle
68.33
°
γ angle
60.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Mg5Pb4
Ba
2.00 · 18.2%
Mg
5.00 · 45.5%
Pb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1430
eV/atom
Formation energy
-0.2047
eV/atom
Corrected total energy
-28.9030
eV
Raw total energy
-28.9030
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0761
eV
DOS at Fermi level
6.8184
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B4C5_92_spg69

Decomposition

Ba(MgPb)2 Mg

Computed at

2022-02-05 08:34:43.411252

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: agm003366232).

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 agm003366232
data_agm003366232
_cell_length_a     6.80912
_cell_length_b     6.96311
_cell_length_c     9.22056
_cell_angle_alpha  79.59909
_cell_angle_beta   68.33152
_cell_angle_gamma  60.72893
_cell_volume       354.40347
_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 0.85374 0.00000 0.29253 1.00000
  Ba2 Ba 0.14626 1.00000 0.70747 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.50000 0.00000 1.00000
  Mg3 Mg 0.50000 0.50000 0.00000 1.00000
  Mg4 Mg 0.25000 0.50000 0.50000 1.00000
  Mg5 Mg 0.75000 0.50000 0.50000 1.00000
  Pb1 Pb 0.49611 0.27911 0.72866 1.00000
  Pb2 Pb 0.50389 0.72089 0.27134 1.00000
  Pb3 Pb 0.22477 0.27911 0.27134 1.00000
  Pb4 Pb 0.77523 0.72089 0.72866 1.00000
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