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CaMg5Pb6

Alexandria ALEX

Alex-ID: agm006113719 · Space group: Immm (#71)

Basic Information

Formula
CaMg5Pb6
Alex-ID
agm006113719
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
322.41
ų
Cell a
5.1717
Å
Cell b
7.9635
Å
Cell c
9.1857
Å
α angle
115.70
°
β angle
107.01
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMg5Pb6
Pb
6.00 · 50.0%
Ca
1.00 · 8.3%
Mg
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0277
eV/atom
Formation energy
-0.1279
eV/atom
Corrected total energy
-33.7602
eV
Raw total energy
-33.7602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0468
eV
DOS at Fermi level
6.0127
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

MgPb CaPb3 CaMgPb

Computed at

2023-09-17 13:17:27.724344

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: agm006113719).

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 agm006113719
data_agm006113719
_cell_length_a     5.17167
_cell_length_b     7.96347
_cell_length_c     9.18570
_cell_angle_alpha  115.70199
_cell_angle_beta   107.01478
_cell_angle_gamma  89.98873
_cell_volume       322.41424
_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 0.17124 0.42766 0.34323 1.00000
  Pb2 Pb 0.17111 0.91548 0.34291 1.00000
  Pb3 Pb 0.50011 0.26712 0.00032 1.00000
  Pb4 Pb 0.49989 0.73288 0.99968 1.00000
  Pb5 Pb 0.82889 0.08452 0.65709 1.00000
  Pb6 Pb 0.82876 0.57234 0.65677 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.33521 0.83622 0.67140 1.00000
  Mg2 Mg 0.66737 0.66829 0.33584 1.00000
  Mg3 Mg 0.00000 0.50000 0.00000 1.00000
  Mg4 Mg 0.33263 0.33171 0.66416 1.00000
  Mg5 Mg 0.66479 0.16378 0.32860 1.00000
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