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Ca5MgPb6

Alexandria ALEX

Alex-ID: agm006113722 · Space group: Immm (#71)

Basic Information

Formula
Ca5MgPb6
Alex-ID
agm006113722
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
352.77
ų
Cell a
5.0459
Å
Cell b
9.1830
Å
Cell c
9.2416
Å
α angle
119.79
°
β angle
105.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5MgPb6
Pb
6.00 · 50.0%
Ca
5.00 · 41.7%
Mg
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0298
eV/atom
Formation energy
-0.4402
eV/atom
Corrected total energy
-39.1378
eV
Raw total energy
-39.1378
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0305
eV
DOS at Fermi level
5.2102
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

CaPb3 CaMgPb CaPb

Computed at

2023-08-31 22:39:45.034346

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: agm006113722).

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 agm006113722
data_agm006113722
_cell_length_a     5.04590
_cell_length_b     9.18298
_cell_length_c     9.24162
_cell_angle_alpha  119.78922
_cell_angle_beta   105.84100
_cell_angle_gamma  90.00346
_cell_volume       352.77198
_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 0.83401 0.58664 0.66802 1.00000
  Pb2 Pb 0.83402 0.08138 0.66802 1.00000
  Pb3 Pb 0.50007 0.75513 0.00000 1.00000
  Pb4 Pb 0.49993 0.24487 1.00000 1.00000
  Pb5 Pb 0.16598 0.91862 0.33198 1.00000
  Pb6 Pb 0.16599 0.41336 0.33198 1.00000
  Ca1 Ca 0.65965 0.15965 0.31931 1.00000
  Ca2 Ca 0.33263 0.33263 0.66525 1.00000
  Ca3 Ca 0.00000 0.50000 0.00000 1.00000
  Ca4 Ca 0.66737 0.66737 0.33475 1.00000
  Ca5 Ca 0.34035 0.84035 0.68069 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
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