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Mn2Pb

Alexandria ALEX

Alex-ID: agm005474057 · Space group: I4/mcm (#140)

Basic Information

Formula
Mn2Pb
Alex-ID
agm005474057
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
121.26
ų
Cell a
5.7656
Å
Cell b
5.7656
Å
Cell c
5.7656
Å
α angle
125.96
°
β angle
125.96
°
γ angle
79.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Pb
Mn
4.00 · 66.7%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.6239
eV/atom
Formation energy
0.6239
eV/atom
Corrected total energy
-40.3516
eV
Raw total energy
-40.3516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
5.6888
Total magnetisation
14.5623
μB

Additional Information

Prototype ID

AB2_2527_spg140

Decomposition

Pb Mn

Computed at

2023-03-21 13:17:00.666089

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: agm005474057).

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 agm005474057
data_agm005474057
_cell_length_a     5.76562
_cell_length_b     5.76562
_cell_length_c     5.76562
_cell_angle_alpha  125.95675
_cell_angle_beta   125.95675
_cell_angle_gamma  79.95923
_cell_volume       121.25987
_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 0.82312 0.32312 0.14625 1.00000
  Mn2 Mn 0.17688 0.67688 0.85375 1.00000
  Mn3 Mn 0.32312 0.17688 0.50000 1.00000
  Mn4 Mn 0.67688 0.82312 0.50000 1.00000
  Pb1 Pb 0.75000 0.75000 0.00000 1.00000
  Pb2 Pb 0.25000 0.25000 0.00000 1.00000
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