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Mg4Cd5Pb2

Alexandria ALEX

Alex-ID: agm005642104 · Space group: P2/m (#10)

Basic Information

Formula
Mg4Cd5Pb2
Alex-ID
agm005642104
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
268.69
ų
Cell a
3.2026
Å
Cell b
7.5292
Å
Cell c
11.1461
Å
α angle
88.61
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4Cd5Pb2
Mg
4.00 · 36.4%
Cd
5.00 · 45.5%
Pb
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0604
eV/atom
Formation energy
-0.0208
eV/atom
Corrected total energy
-18.6418
eV
Raw total energy
-18.6418
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0254
eV
DOS at Fermi level
3.0664
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_573_spg10

Decomposition

MgCd3 Mg3(CdPb)2

Computed at

2023-06-22 03:22:10.581995

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: agm005642104).

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 agm005642104
data_agm005642104
_cell_length_a     3.20263
_cell_length_b     7.52917
_cell_length_c     11.14611
_cell_angle_alpha  88.60947
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       268.68902
_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 0.50000 0.30024 0.47763 1.00000
  Mg2 Mg 0.50000 0.77130 0.84645 1.00000
  Mg3 Mg 0.50000 0.69976 0.52237 1.00000
  Mg4 Mg 0.50000 0.22870 0.15355 1.00000
  Cd1 Cd 0.00000 0.53599 0.29076 1.00000
  Cd2 Cd 0.00000 0.85559 0.08897 1.00000
  Cd3 Cd 0.00000 0.50000 0.00000 1.00000
  Cd4 Cd 0.00000 0.14441 0.91103 1.00000
  Cd5 Cd 0.00000 0.46401 0.70924 1.00000
  Pb1 Pb 0.00000 0.02074 0.65580 1.00000
  Pb2 Pb 0.00000 0.97926 0.34420 1.00000
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