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Mn3Pb

Alexandria ALEX

Alex-ID: agm005489382 · Space group: I4/mmm (#139)

Basic Information

Formula
Mn3Pb
Alex-ID
agm005489382
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
131.44
ų
Cell a
8.7054
Å
Cell b
8.7054
Å
Cell c
8.7054
Å
α angle
153.47
°
β angle
153.47
°
γ angle
37.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Pb
Mn
6.00 · 75.0%
Pb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4727
eV/atom
Formation energy
0.4727
eV/atom
Corrected total energy
-58.6527
eV
Raw total energy
-58.6527
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4158
Total magnetisation
19.6716
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

Pb Mn

Computed at

2023-03-19 02:04:49.264650

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: agm005489382).

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 agm005489382
data_agm005489382
_cell_length_a     8.70544
_cell_length_b     8.70544
_cell_length_c     8.70544
_cell_angle_alpha  153.46805
_cell_angle_beta   153.46805
_cell_angle_gamma  37.87325
_cell_volume       131.43941
_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 0.00000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Mn3 Mn 0.25000 0.75000 0.50000 1.00000
  Mn4 Mn 0.75000 0.25000 0.50000 1.00000
  Mn5 Mn 0.11920 0.11920 0.00000 1.00000
  Mn6 Mn 0.88080 0.88080 0.00000 1.00000
  Pb1 Pb 0.37338 0.37338 0.00000 1.00000
  Pb2 Pb 0.62662 0.62662 0.00000 1.00000
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