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Mn2Pb3

Alexandria ALEX

Alex-ID: agm005506201 · Space group: Fdd2 (#43)

Basic Information

Formula
Mn2Pb3
Alex-ID
agm005506201
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
245.96
ų
Cell a
9.5715
Å
Cell b
7.6341
Å
Cell c
6.9236
Å
α angle
82.06
°
β angle
52.18
°
γ angle
45.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Pb3
Mn
4.00 · 40.0%
Pb
6.00 · 60.0%

Energy & Stability

Energy above hull
0.4387
eV/atom
Formation energy
0.4387
eV/atom
Corrected total energy
-54.5411
eV
Raw total energy
-54.5411
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0260
eV
DOS at Fermi level
6.5018
Total magnetisation
15.5817
μB

Additional Information

Prototype ID

A2B3_502_spg43

Decomposition

Pb Mn

Computed at

2023-03-20 08:01:09.864240

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: agm005506201).

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 agm005506201
data_agm005506201
_cell_length_a     9.57153
_cell_length_b     7.63408
_cell_length_c     6.92361
_cell_angle_alpha  82.06057
_cell_angle_beta   52.17960
_cell_angle_gamma  45.75983
_cell_volume       245.95737
_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 0.53682 0.38637 0.91276 1.00000
  Mn2 Mn 0.16404 0.91276 0.38637 1.00000
  Mn3 Mn 0.86363 0.71318 0.08596 1.00000
  Mn4 Mn 0.33724 0.08596 0.71318 1.00000
  Pb1 Pb 0.39528 0.38152 0.43604 1.00000
  Pb2 Pb 0.78717 0.43604 0.38152 1.00000
  Pb3 Pb 0.86848 0.85472 0.46283 1.00000
  Pb4 Pb 0.81396 0.46283 0.85472 1.00000
  Pb5 Pb 0.11669 0.88331 0.88331 1.00000
  Pb6 Pb 0.36669 0.13331 0.13331 1.00000
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