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Mg10(CdPb)3

Alexandria ALEX

Alex-ID: agm005668809 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Mg10(CdPb)3
Alex-ID
agm005668809
Elements
3
Sites
16
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
387.85
ų
Cell a
6.0726
Å
Cell b
8.5878
Å
Cell c
8.5878
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg10(CdPb)3
Mg
10.00 · 62.5%
Cd
3.00 · 18.8%
Pb
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0508
eV/atom
Formation energy
-0.0277
eV/atom
Corrected total energy
-30.2842
eV
Raw total energy
-30.2841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3635
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C10_0_spg189

Decomposition

Mg2Cd Mg2Pb MgCd

Computed at

2023-06-19 14:55:51.274959

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: agm005668809).

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 agm005668809
data_agm005668809
_cell_length_a     6.07261
_cell_length_b     8.58777
_cell_length_c     8.58777
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       387.85265
_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 0.25683 0.66667 0.33333 1.00000
  Mg2 Mg 0.25683 0.33333 0.66667 1.00000
  Mg3 Mg 0.74317 0.33333 0.66667 1.00000
  Mg4 Mg 0.74317 0.66667 0.33333 1.00000
  Mg5 Mg 0.50000 1.00000 0.76948 1.00000
  Mg6 Mg 0.50000 0.76948 1.00000 1.00000
  Mg7 Mg 0.50000 0.23052 0.23052 1.00000
  Mg8 Mg 0.00000 0.00000 0.22047 1.00000
  Mg9 Mg 0.00000 0.22047 0.00000 1.00000
  Mg10 Mg 0.00000 0.77953 0.77953 1.00000
  Cd1 Cd 0.50000 1.00000 0.39701 1.00000
  Cd2 Cd 0.50000 0.39701 1.00000 1.00000
  Cd3 Cd 0.50000 0.60299 0.60299 1.00000
  Pb1 Pb 0.00000 0.00000 0.59513 1.00000
  Pb2 Pb 0.00000 0.59513 0.00000 1.00000
  Pb3 Pb 0.00000 0.40487 0.40487 1.00000
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