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Ca4Mn4Pb3

Alexandria ALEX

Alex-ID: agm009404476 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ca4Mn4Pb3
Alex-ID
agm009404476
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
280.39
ų
Cell a
6.2701
Å
Cell b
6.2701
Å
Cell c
13.7977
Å
α angle
77.16
°
β angle
77.16
°
γ angle
32.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Mn4Pb3
Ca
4.00 · 36.4%
Mn
4.00 · 36.4%
Pb
3.00 · 27.3%

Energy & Stability

Energy above hull
0.5464
eV/atom
Formation energy
0.2043
eV/atom
Corrected total energy
-53.5646
eV
Raw total energy
-53.5646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
9.5151
Total magnetisation
15.3548
μB

Additional Information

Prototype ID

A3B4C4_106_spg2

Decomposition

Ca2Pb Mn CaPb

Computed at

2024-05-28 13:36:35.585391

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: agm009404476).

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 agm009404476
data_agm009404476
_cell_length_a     6.27013
_cell_length_b     6.27013
_cell_length_c     13.79769
_cell_angle_alpha  77.16420
_cell_angle_beta   77.16420
_cell_angle_gamma  32.09191
_cell_volume       280.38611
_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
  Ca1 Ca 0.56902 0.56902 0.68069 1.00000
  Ca2 Ca 0.60749 0.60749 0.06935 1.00000
  Ca3 Ca 0.39251 0.39251 0.93065 1.00000
  Ca4 Ca 0.43098 0.43098 0.31931 1.00000
  Mn1 Mn 0.28867 0.28867 0.56225 1.00000
  Mn2 Mn 0.71133 0.71133 0.43775 1.00000
  Mn3 Mn 0.86259 0.86259 0.13641 1.00000
  Mn4 Mn 0.13741 0.13741 0.86359 1.00000
  Pb1 Pb 0.81750 0.81750 0.73972 1.00000
  Pb2 Pb 0.18250 0.18250 0.26028 1.00000
  Pb3 Pb 0.00000 0.00000 0.50000 1.00000
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