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CaMg2Pb9

Alexandria ALEX

Alex-ID: agm044164664 · Space group: P6/mmm (#191)

Basic Information

Formula
CaMg2Pb9
Alex-ID
agm044164664
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
359.98
ų
Cell a
10.8179
Å
Cell b
10.8179
Å
Cell c
3.5519
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMg2Pb9
Ca
1.00 · 8.3%
Mg
2.00 · 16.7%
Pb
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0814
eV/atom
Formation energy
-0.0458
eV/atom
Corrected total energy
-39.1163
eV
Raw total energy
-39.1163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7432
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_210_spg65

Decomposition

MgPb CaPb3 Pb

Computed at

2025-05-20 05:10:02

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: agm044164664).

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 agm044164664
data_agm044164664
_cell_length_a     10.81789
_cell_length_b     10.81789
_cell_length_c     3.55188
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       359.97672
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.66667 0.33333 0.00000 1.00000
  Mg2 Mg 0.33333 0.66667 0.00000 1.00000
  Pb1 Pb 0.82245 0.64490 0.50000 1.00000
  Pb2 Pb 0.50000 0.50000 0.00000 1.00000
  Pb3 Pb 0.50000 0.00000 0.00000 1.00000
  Pb4 Pb 0.35510 0.17755 0.50000 1.00000
  Pb5 Pb 0.17755 0.35510 0.50000 1.00000
  Pb6 Pb 0.17755 0.82245 0.50000 1.00000
  Pb7 Pb 0.64490 0.82245 0.50000 1.00000
  Pb8 Pb 0.00000 0.50000 0.00000 1.00000
  Pb9 Pb 0.82245 0.17755 0.50000 1.00000
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