Navigation

HEAS Data Platform · Materials Science Database

Ce(MgPb)2

Alexandria ALEX

Alex-ID: agm003395232 · Space group: Cmcm (#63)

Basic Information

Formula
Ce(MgPb)2
Alex-ID
agm003395232
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
269.03
ų
Cell a
4.6053
Å
Cell b
4.6334
Å
Cell c
12.8167
Å
α angle
90.00
°
β angle
100.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(MgPb)2
Ce
2.00 · 20.0%
Mg
4.00 · 40.0%
Pb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0331
eV/atom
Formation energy
-0.2465
eV/atom
Corrected total energy
-35.5441
eV
Raw total energy
-35.5441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.3938
Total magnetisation
1.5077
μB

Additional Information

Prototype ID

AB2C2_200_spg63

Decomposition

CeMgPb2 Mg

Computed at

2022-02-11 03:19:03.499352

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: agm003395232).

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 agm003395232
data_agm003395232
_cell_length_a     4.60528
_cell_length_b     4.63339
_cell_length_c     12.81668
_cell_angle_alpha  90.00000
_cell_angle_beta   100.34994
_cell_angle_gamma  90.00000
_cell_volume       269.03353
_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
  Ce1 Ce 0.35130 0.25000 0.70259 1.00000
  Ce2 Ce 0.64870 0.75000 0.29741 1.00000
  Mg1 Mg 0.04387 0.75000 0.08773 1.00000
  Mg2 Mg 0.45855 0.75000 0.91710 1.00000
  Mg3 Mg 0.95613 0.25000 0.91227 1.00000
  Mg4 Mg 0.54145 0.25000 0.08290 1.00000
  Pb1 Pb 0.74943 0.25000 0.49887 1.00000
  Pb2 Pb 0.25057 0.75000 0.50113 1.00000
  Pb3 Pb 0.87428 0.75000 0.74856 1.00000
  Pb4 Pb 0.12572 0.25000 0.25144 1.00000
Get direct link