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Ca3Mg3SnPb2

Alexandria ALEX

Alex-ID: agm033218271 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Ca3Mg3SnPb2
Alex-ID
agm033218271
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
249.04
ų
Cell a
7.7530
Å
Cell b
7.7530
Å
Cell c
4.7842
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Mg3SnPb2
Ca
3.00 · 33.3%
Mg
3.00 · 33.3%
Sn
1.00 · 11.1%
Pb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-0.4825
eV/atom
Corrected total energy
-26.5522
eV
Raw total energy
-26.5522
eV

Electronic Structure

Indirect band gap
0.0181
eV
Direct band gap
0.0181
eV
DOS at Fermi level
0.7574
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Ca3Mg3Sn2Pb CaMgPb

Computed at

2024-12-03 10:16:39

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: agm033218271).

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 agm033218271
data_agm033218271
_cell_length_a     7.75300
_cell_length_b     7.75300
_cell_length_c     4.78417
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       249.04461
_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 0.42618 0.00000 0.00000 1.00000
  Ca2 Ca 0.57382 0.57382 0.00000 1.00000
  Ca3 Ca 0.00000 0.42618 0.00000 1.00000
  Mg1 Mg 0.00000 0.75568 0.50000 1.00000
  Mg2 Mg 0.24432 0.24432 0.50000 1.00000
  Mg3 Mg 0.75568 0.00000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.66667 0.33333 0.50000 1.00000
  Pb2 Pb 0.33333 0.66667 0.50000 1.00000
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