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Li3(MnPb)2

Alexandria ALEX

Alex-ID: agm010082801 · Space group: C2/m (#12)

Basic Information

Formula
Li3(MnPb)2
Alex-ID
agm010082801
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
134.10
ų
Cell a
4.6788
Å
Cell b
4.6788
Å
Cell c
7.5642
Å
α angle
74.34
°
β angle
74.34
°
γ angle
58.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3(MnPb)2
Li
3.00 · 42.9%
Mn
2.00 · 28.6%
Pb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2665
eV/atom
Formation energy
0.0598
eV/atom
Corrected total energy
-31.0789
eV
Raw total energy
-31.0789
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
4.3319
Total magnetisation
7.4178
μB

Additional Information

Prototype ID

A2B2C3_21_spg12

Decomposition

Li2Pb Mn LiPb

Computed at

2024-07-10 07:55:28.562738

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: agm010082801).

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 agm010082801
data_agm010082801
_cell_length_a     4.67877
_cell_length_b     4.67877
_cell_length_c     7.56416
_cell_angle_alpha  74.33600
_cell_angle_beta   74.33600
_cell_angle_gamma  58.38976
_cell_volume       134.10451
_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
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.85831 0.85831 0.42618 1.00000
  Li3 Li 0.14169 0.14169 0.57382 1.00000
  Mn1 Mn 0.71839 0.71839 0.85852 1.00000
  Mn2 Mn 0.28161 0.28161 0.14148 1.00000
  Pb1 Pb 0.57844 0.57844 0.25640 1.00000
  Pb2 Pb 0.42156 0.42156 0.74360 1.00000
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