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HEAS Data Platform · Materials Science Database

Ca6Mg5Pb

Alexandria ALEX

Alex-ID: agm006113724 · Space group: Cmmm (#65)

Basic Information

Formula
Ca6Mg5Pb
Alex-ID
agm006113724
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
367.38
ų
Cell a
5.5254
Å
Cell b
8.0074
Å
Cell c
8.7762
Å
α angle
90.00
°
β angle
108.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6Mg5Pb
Pb
1.00 · 8.3%
Ca
6.00 · 50.0%
Mg
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0270
eV/atom
Formation energy
-0.1832
eV/atom
Corrected total energy
-25.8921
eV
Raw total energy
-25.8921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
8.7837
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Ca2Pb CaMg2 Ca

Computed at

2023-08-31 11:53:20.159956

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: agm006113724).

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 agm006113724
data_agm006113724
_cell_length_a     5.52544
_cell_length_b     8.00736
_cell_length_c     8.77622
_cell_angle_alpha  89.99986
_cell_angle_beta   108.89328
_cell_angle_gamma  90.00002
_cell_volume       367.37671
_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
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.83319 0.74865 0.67098 1.00000
  Ca2 Ca 0.83320 0.25135 0.67099 1.00000
  Ca3 Ca 0.50000 0.24765 0.99999 1.00000
  Ca4 Ca 0.50000 0.75235 0.00001 1.00000
  Ca5 Ca 0.16680 0.74865 0.32901 1.00000
  Ca6 Ca 0.16681 0.25135 0.32902 1.00000
  Mg1 Mg 0.67001 0.49999 0.33198 1.00000
  Mg2 Mg 0.32473 0.99998 0.65507 1.00000
  Mg3 Mg 0.00000 0.50000 0.00000 1.00000
  Mg4 Mg 0.67527 0.00002 0.34493 1.00000
  Mg5 Mg 0.32999 0.50001 0.66802 1.00000
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