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Ce2Pr2MnPb2

Alexandria ALEX

Alex-ID: agm024998633 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ce2Pr2MnPb2
Alex-ID
agm024998633
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
205.70
ų
Cell a
4.8249
Å
Cell b
4.8249
Å
Cell c
9.4648
Å
α angle
75.31
°
β angle
104.69
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Pr2MnPb2
Ce
2.00 · 28.6%
Pr
2.00 · 28.6%
Mn
1.00 · 14.3%
Pb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0232
eV/atom
Formation energy
-0.3725
eV/atom
Corrected total energy
-40.6294
eV
Raw total energy
-40.6294
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9601
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_520_spg69

Decomposition

Pr4Pb3 Ce3MnPb Pr5Pb3 Mn

Computed at

2025-03-12 01:16:58

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: agm024998633).

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 agm024998633
data_agm024998633
_cell_length_a     4.82494
_cell_length_b     4.82494
_cell_length_c     9.46484
_cell_angle_alpha  75.30972
_cell_angle_beta   104.69028
_cell_angle_gamma  90.04784
_cell_volume       205.69700
_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
  Pr1 Pr 0.17356 0.82644 0.84878 1.00000
  Pr2 Pr 0.82644 0.17356 0.15122 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.36184 0.63816 0.22155 1.00000
  Pb2 Pb 0.63816 0.36184 0.77845 1.00000
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