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Ce2Pm2MnPb2

Alexandria ALEX

Alex-ID: agm024190045 · Space group: I4/mmm (#139)

Basic Information

Formula
Ce2Pm2MnPb2
Alex-ID
agm024190045
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
201.46
ų
Cell a
4.8003
Å
Cell b
4.8003
Å
Cell c
9.3707
Å
α angle
75.25
°
β angle
104.75
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Pm2MnPb2
Ce
2.00 · 28.6%
Pm
2.00 · 28.6%
Mn
1.00 · 14.3%
Pb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0312
eV/atom
Formation energy
-0.3676
eV/atom
Corrected total energy
-40.5287
eV
Raw total energy
-40.5286
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7664
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_1_spg139

Decomposition

Ce3MnPb Pm5Pb3 Pm4Pb3 Mn

Computed at

2025-04-18 15:31:11

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: agm024190045).

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 agm024190045
data_agm024190045
_cell_length_a     4.80032
_cell_length_b     4.80032
_cell_length_c     9.37071
_cell_angle_alpha  75.25182
_cell_angle_beta   104.74818
_cell_angle_gamma  90.03703
_cell_volume       201.46054
_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 0.00000 0.50000 0.50000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Pm1 Pm 0.17318 0.82682 0.84825 1.00000
  Pm2 Pm 0.82682 0.17318 0.15175 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.36032 0.63968 0.21839 1.00000
  Pb2 Pb 0.63968 0.36032 0.78161 1.00000
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