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HEAS Data Platform · Materials Science Database

Mg7AgPb4

Alexandria ALEX

Alex-ID: agm003666818 · Space group: C2/m (#12)

Basic Information

Formula
Mg7AgPb4
Alex-ID
agm003666818
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
325.19
ų
Cell a
5.2855
Å
Cell b
8.8942
Å
Cell c
7.7279
Å
α angle
87.72
°
β angle
70.00
°
γ angle
72.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg7AgPb4
Mg
7.00 · 58.3%
Ag
1.00 · 8.3%
Pb
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1662
eV/atom
Formation energy
0.0702
eV/atom
Corrected total energy
-28.0043
eV
Raw total energy
-28.0043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1835
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_118_spg12

Decomposition

Mg2Pb Mg2Ag MgPb

Computed at

2022-04-20 10:59:41.191867

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: agm003666818).

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 agm003666818
data_agm003666818
_cell_length_a     5.28555
_cell_length_b     8.89424
_cell_length_c     7.72787
_cell_angle_alpha  87.72458
_cell_angle_beta   70.00248
_cell_angle_gamma  72.71451
_cell_volume       325.19500
_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 0.78321 0.87281 0.56077 1.00000
  Mg2 Mg 0.21679 0.12719 0.43923 1.00000
  Mg3 Mg 0.07772 0.70265 0.14192 1.00000
  Mg4 Mg 0.92228 0.29735 0.85808 1.00000
  Mg5 Mg 0.35295 0.58565 0.70845 1.00000
  Mg6 Mg 0.50000 0.00000 0.00000 1.00000
  Mg7 Mg 0.64705 0.41435 0.29155 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.56748 0.23041 0.63462 1.00000
  Pb2 Pb 0.43252 0.76959 0.36538 1.00000
  Pb3 Pb 0.72522 0.66204 0.88752 1.00000
  Pb4 Pb 0.27478 0.33796 0.11248 1.00000
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