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HEAS Data Platform · Materials Science Database

Mg4Pb7

Alexandria ALEX

Alex-ID: agm009652091 · Space group: C2/m (#12)

Basic Information

Formula
Mg4Pb7
Alex-ID
agm009652091
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
325.99
ų
Cell a
5.1014
Å
Cell b
6.3921
Å
Cell c
14.8649
Å
α angle
136.06
°
β angle
80.01
°
γ angle
90.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4Pb7
Mg
4.00 · 36.4%
Pb
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0593
eV/atom
Formation energy
0.0130
eV/atom
Corrected total energy
-32.1933
eV
Raw total energy
-32.1933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0463
eV
DOS at Fermi level
5.2320
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B7_315_spg12

Decomposition

MgPb Pb

Computed at

2024-03-29 05:44:53

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: agm009652091).

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 agm009652091
data_agm009652091
_cell_length_a     5.10139
_cell_length_b     6.39214
_cell_length_c     14.86490
_cell_angle_alpha  136.05705
_cell_angle_beta   80.00717
_cell_angle_gamma  90.19755
_cell_volume       325.99211
_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
  Mg1 Mg 0.72083 0.73333 0.55916 1.00000
  Mg2 Mg 0.42581 0.08969 0.14897 1.00000
  Mg3 Mg 0.57419 0.91031 0.85103 1.00000
  Mg4 Mg 0.27917 0.26667 0.44084 1.00000
  Pb1 Pb 0.13065 0.93689 0.73825 1.00000
  Pb2 Pb 0.86935 0.06311 0.26175 1.00000
  Pb3 Pb 0.00000 0.00000 0.00000 1.00000
  Pb4 Pb 0.71660 0.24507 0.56819 1.00000
  Pb5 Pb 0.57541 0.42734 0.85702 1.00000
  Pb6 Pb 0.42459 0.57266 0.14298 1.00000
  Pb7 Pb 0.28340 0.75493 0.43181 1.00000
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