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MnPb2

Alexandria ALEX

Alex-ID: agm005443560 · Space group: Cm (#8)

Basic Information

Formula
MnPb2
Alex-ID
agm005443560
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
152.80
ų
Cell a
5.6118
Å
Cell b
5.6118
Å
Cell c
8.7287
Å
α angle
82.12
°
β angle
82.12
°
γ angle
34.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnPb2
Mn
2.00 · 33.3%
Pb
4.00 · 66.7%

Energy & Stability

Energy above hull
0.3332
eV/atom
Formation energy
0.3332
eV/atom
Corrected total energy
-31.1735
eV
Raw total energy
-31.1735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0215
eV
DOS at Fermi level
4.6373
Total magnetisation
7.2533
μB

Additional Information

Prototype ID

AB2_1946_spg8

Decomposition

Pb Mn

Computed at

2023-03-21 14:22:00.746903

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: agm005443560).

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 agm005443560
data_agm005443560
_cell_length_a     5.61179
_cell_length_b     5.61179
_cell_length_c     8.72866
_cell_angle_alpha  82.12457
_cell_angle_beta   82.12457
_cell_angle_gamma  34.17182
_cell_volume       152.80155
_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
  Mn1 Mn 0.97787 0.97787 0.95630 1.00000
  Mn2 Mn 0.61842 0.61842 0.73898 1.00000
  Pb1 Pb 0.40268 0.40268 0.25834 1.00000
  Pb2 Pb 0.35495 0.35495 0.71490 1.00000
  Pb3 Pb 0.11793 0.11793 0.45334 1.00000
  Pb4 Pb 0.69481 0.69481 0.04481 1.00000
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