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MnPb2

Alexandria ALEX

Alex-ID: agm005504714 · Space group: P-62m (#189)

Basic Information

Formula
MnPb2
Alex-ID
agm005504714
Elements
2
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
226.98
ų
Cell a
7.9205
Å
Cell b
7.9205
Å
Cell c
4.1778
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnPb2
Mn
3.00 · 33.3%
Pb
6.00 · 66.7%

Energy & Stability

Energy above hull
0.3769
eV/atom
Formation energy
0.3769
eV/atom
Corrected total energy
-46.3665
eV
Raw total energy
-46.3665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0140
eV
DOS at Fermi level
7.3914
Total magnetisation
11.4133
μB

Additional Information

Prototype ID

AB2_6_spg189

Decomposition

Pb Mn

Computed at

2023-03-19 13:55:39.703532

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: agm005504714).

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 agm005504714
data_agm005504714
_cell_length_a     7.92047
_cell_length_b     7.92047
_cell_length_c     4.17782
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       226.97727
_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 0.33333 0.66667 0.00000 1.00000
  Mn2 Mn 0.66667 0.33333 0.00000 1.00000
  Mn3 Mn 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.26256 0.00000 0.00000 1.00000
  Pb2 Pb 0.00000 0.26256 0.00000 1.00000
  Pb3 Pb 0.73744 0.73744 0.00000 1.00000
  Pb4 Pb 0.60750 0.00000 0.50000 1.00000
  Pb5 Pb 0.00000 0.60750 0.50000 1.00000
  Pb6 Pb 0.39250 0.39250 0.50000 1.00000
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