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CaMgPb5

Alexandria ALEX

Alex-ID: agm005752433 · Space group: P4/mmm (#123)

Basic Information

Formula
CaMgPb5
Alex-ID
agm005752433
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
213.59
ų
Cell a
4.8156
Å
Cell b
4.8157
Å
Cell c
9.2102
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMgPb5
Ca
1.00 · 14.3%
Mg
1.00 · 14.3%
Pb
5.00 · 71.4%

Energy & Stability

Energy above hull
0.0533
eV/atom
Formation energy
-0.1467
eV/atom
Corrected total energy
-23.1650
eV
Raw total energy
-23.1650
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8584
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_277_spg123

Decomposition

MgPb CaPb3 Pb

Computed at

2023-07-14 08:58:28.918334

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: agm005752433).

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 agm005752433
data_agm005752433
_cell_length_a     4.81563
_cell_length_b     4.81568
_cell_length_c     9.21025
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       213.59026
_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 0.50000 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Pb1 Pb 0.00000 0.50000 0.78199 1.00000
  Pb2 Pb 0.00000 0.50000 0.21801 1.00000
  Pb3 Pb 0.50000 0.00000 0.78200 1.00000
  Pb4 Pb 0.50000 0.00000 0.21800 1.00000
  Pb5 Pb 0.50000 0.50000 0.50000 1.00000
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