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Ce6MgPb5

Alexandria ALEX

Alex-ID: agm006113772 · Space group: Immm (#71)

Basic Information

Formula
Ce6MgPb5
Alex-ID
agm006113772
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
349.77
ų
Cell a
5.0111
Å
Cell b
9.2093
Å
Cell c
9.2093
Å
α angle
110.52
°
β angle
105.78
°
γ angle
105.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6MgPb5
Pb
5.00 · 41.7%
Mg
1.00 · 8.3%
Ce
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0693
eV/atom
Formation energy
-0.3307
eV/atom
Corrected total energy
-59.7081
eV
Raw total energy
-59.7081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
39.9408
Total magnetisation
7.3936
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

CeMgPb Ce5Pb4

Computed at

2023-09-01 14:38:19.726121

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: agm006113772).

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 agm006113772
data_agm006113772
_cell_length_a     5.01111
_cell_length_b     9.20930
_cell_length_c     9.20931
_cell_angle_alpha  110.52096
_cell_angle_beta   105.78184
_cell_angle_gamma  105.78185
_cell_volume       349.76969
_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 0.50000 0.15457 0.84543 1.00000
  Pb2 Pb 0.00000 0.33277 0.66723 1.00000
  Pb3 Pb 0.50000 0.50000 0.50000 1.00000
  Pb4 Pb 1.00000 0.66723 0.33277 1.00000
  Pb5 Pb 0.50000 0.84543 0.15457 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.25149 0.08199 0.42113 1.00000
  Ce2 Ce 0.74851 0.57887 0.91801 1.00000
  Ce3 Ce 0.75416 0.25426 0.25426 1.00000
  Ce4 Ce 0.24584 0.74574 0.74574 1.00000
  Ce5 Ce 0.25149 0.42113 0.08199 1.00000
  Ce6 Ce 0.74851 0.91801 0.57887 1.00000
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