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Ca3MgPb3

Alexandria ALEX

Alex-ID: agm003545684 · Space group: Cmmm (#65)

Basic Information

Formula
Ca3MgPb3
Alex-ID
agm003545684
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
442.49
ų
Cell a
7.7056
Å
Cell b
7.7056
Å
Cell c
7.4575
Å
α angle
90.00
°
β angle
90.00
°
γ angle
87.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3MgPb3
Ca
6.00 · 42.9%
Mg
2.00 · 14.3%
Pb
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1548
eV/atom
Formation energy
-0.3355
eV/atom
Corrected total energy
-42.1491
eV
Raw total energy
-42.1491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
8.5023
Total magnetisation
0.4996
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

CaMgPb CaPb

Computed at

2022-04-03 03:25:42.494800

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: agm003545684).

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 agm003545684
data_agm003545684
_cell_length_a     7.70556
_cell_length_b     7.70556
_cell_length_c     7.45748
_cell_angle_alpha  90.00187
_cell_angle_beta   90.00187
_cell_angle_gamma  87.87296
_cell_volume       442.48693
_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 0.73667 0.73667 0.50000 1.00000
  Ca2 Ca 0.24596 0.75404 0.50000 1.00000
  Ca3 Ca 0.75404 0.24596 0.50000 1.00000
  Ca4 Ca 0.28850 0.71150 1.00000 1.00000
  Ca5 Ca 0.71150 0.28850 0.00000 1.00000
  Ca6 Ca 0.26333 0.26333 0.50000 1.00000
  Mg1 Mg 0.75865 0.75865 0.99998 1.00000
  Mg2 Mg 0.24135 0.24135 0.00002 1.00000
  Pb1 Pb 0.99999 0.99999 0.23099 1.00000
  Pb2 Pb 0.00001 0.50000 0.75996 1.00000
  Pb3 Pb 0.50000 0.00001 0.75996 1.00000
  Pb4 Pb 0.99999 0.50000 0.24004 1.00000
  Pb5 Pb 0.50000 0.99999 0.24004 1.00000
  Pb6 Pb 0.00001 0.00001 0.76901 1.00000
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