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Mg2Cd2Pb3

Alexandria ALEX

Alex-ID: agm005559622 · Space group: I2_13 (#199)

Basic Information

Formula
Mg2Cd2Pb3
Alex-ID
agm005559622
Elements
3
Sites
14
Space group
I2_13 (#199)
Crystal system
cubic
Volume
379.96
ų
Cell a
7.9035
Å
Cell b
7.9035
Å
Cell c
7.9034
Å
α angle
109.48
°
β angle
109.48
°
γ angle
109.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Cd2Pb3
Mg
4.00 · 28.6%
Cd
4.00 · 28.6%
Pb
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1081
eV/atom
Formation energy
0.0464
eV/atom
Corrected total energy
-31.6738
eV
Raw total energy
-31.6738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
4.9729
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_92_spg199

Decomposition

MgCd3 Mg3(CdPb)2 Pb

Computed at

2023-06-12 03:58:05.289873

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: agm005559622).

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 agm005559622
data_agm005559622
_cell_length_a     7.90350
_cell_length_b     7.90349
_cell_length_c     7.90344
_cell_angle_alpha  109.47710
_cell_angle_beta   109.47710
_cell_angle_gamma  109.47740
_cell_volume       379.95860
_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 0.00009 0.00007 0.40372 1.00000
  Mg2 Mg 0.50007 0.40373 0.50008 1.00000
  Mg3 Mg 0.59638 0.09638 0.09637 1.00000
  Mg4 Mg 0.90373 0.50009 0.00007 1.00000
  Cd1 Cd 0.00004 0.99989 0.79948 1.00000
  Cd2 Cd 0.49989 0.79948 0.50005 1.00000
  Cd3 Cd 0.20035 0.70036 0.70037 1.00000
  Cd4 Cd 0.29948 0.50004 0.99990 1.00000
  Pb1 Pb 0.68239 0.75003 0.93258 1.00000
  Pb2 Pb 0.81751 0.24984 0.56759 1.00000
  Pb3 Pb 0.06760 0.31752 0.24985 1.00000
  Pb4 Pb 0.43258 0.18240 0.75003 1.00000
  Pb5 Pb 0.25004 0.93258 0.18240 1.00000
  Pb6 Pb 0.74986 0.56760 0.31752 1.00000
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