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La6MgPb

Alexandria ALEX

Alex-ID: agm005773592 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
La6MgPb
Alex-ID
agm005773592
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
267.31
ų
Cell a
5.8893
Å
Cell b
5.8893
Å
Cell c
7.7070
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6MgPb
La
6.00 · 75.0%
Mg
1.00 · 12.5%
Pb
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0925
eV/atom
Formation energy
-0.1308
eV/atom
Corrected total energy
-35.9143
eV
Raw total energy
-35.9143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.2897
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_109_spg25

Decomposition

LaMg La3Pb La

Computed at

2023-07-24 23:20:20.503015

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: agm005773592).

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 agm005773592
data_agm005773592
_cell_length_a     5.88928
_cell_length_b     5.88928
_cell_length_c     7.70703
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       267.30808
_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
  La1 La 0.50000 0.50000 0.00000 1.00000
  La2 La 0.50000 0.50000 0.50000 1.00000
  La3 La 0.50000 0.00000 0.25004 1.00000
  La4 La 0.50000 0.00000 0.74996 1.00000
  La5 La 0.00000 0.50000 0.25004 1.00000
  La6 La 0.00000 0.50000 0.74996 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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