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Ce7Mn2Pb3

Alexandria ALEX

Alex-ID: agm025356339 · Space group: Cmmm (#65)

Basic Information

Formula
Ce7Mn2Pb3
Alex-ID
agm025356339
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
318.80
ų
Cell a
13.2163
Å
Cell b
13.2163
Å
Cell c
4.8878
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce7Mn2Pb3
Ce
7.00 · 58.3%
Mn
2.00 · 16.7%
Pb
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0278
eV/atom
Formation energy
-0.2752
eV/atom
Corrected total energy
-74.3032
eV
Raw total energy
-74.3032
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
22.8286
Total magnetisation
2.2591
μB

Additional Information

Prototype ID

A2B3C7_1_spg139

Decomposition

Ce3MnPb Ce5Pb4 Mn

Computed at

2024-10-14 10:46:21.486062

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: agm025356339).

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 agm025356339
data_agm025356339
_cell_length_a     13.21628
_cell_length_b     13.21628
_cell_length_c     4.88784
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.07396
_cell_volume       318.80174
_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 0.10117 0.89883 0.00000 1.00000
  Ce2 Ce 0.70935 0.29065 0.00000 1.00000
  Ce3 Ce 0.50000 0.50000 0.00000 1.00000
  Ce4 Ce 0.89883 0.10117 0.00000 1.00000
  Ce5 Ce 0.40294 0.59706 0.50000 1.00000
  Ce6 Ce 0.59706 0.40294 0.50000 1.00000
  Ce7 Ce 0.29065 0.70935 0.00000 1.00000
  Mn1 Mn 0.59367 0.40633 0.00000 1.00000
  Mn2 Mn 0.40633 0.59367 0.00000 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  Pb2 Pb 0.80889 0.19111 0.50000 1.00000
  Pb3 Pb 0.19111 0.80889 0.50000 1.00000
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