Mn5CoBi2(Pb2O9)2

Alexandria ALEX

Alex-ID: agm010909845 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Mn5CoBi2(Pb2O9)2

Alex-ID

agm010909845

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

369.01

Å³

Cell a

5.5884

Cell b

5.5728

Cell c

13.6855

α angle

89.76

β angle

90.04

γ angle

120.02

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mn5CoBi2(Pb2O9)2

5.00 · 16.7%

1.00 · 3.3%

2.00 · 6.7%

4.00 · 13.3%

18.00 · 60.0%

Energy & Stability

Energy above hull

0.0866

eV/atom

Formation energy

-1.6373

eV/atom

Corrected total energy

-213.9349

Raw total energy

-191.0154

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0326

DOS at Fermi level

7.1986

Total magnetisation

17.9817

μB

Additional Information

Prototype ID

AB2C4D5E18_0_spg8

Decomposition

MnPbO3 Pb3O4 Co3O4 Mn2BiO5 PbO

Computed at

2024-06-05 08:04:23.989591

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: agm010909845).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010909845
data_agm010909845
_cell_length_a     5.58840
_cell_length_b     5.57276
_cell_length_c     13.68555
_cell_angle_alpha  89.76477
_cell_angle_beta   90.03532
_cell_angle_gamma  120.02374
_cell_volume       369.01383
_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 0.71569 0.35635 0.07078 1.00000
  Mn2 Mn 0.04886 0.02014 0.23867 1.00000
  Mn3 Mn 0.38357 0.69033 0.40539 1.00000
  Mn4 Mn 0.71970 0.36387 0.56961 1.00000
  Mn5 Mn 0.38200 0.68923 0.90403 1.00000
  Co1 Co 0.04643 0.01651 0.73702 1.00000
  Bi1 Bi 0.34467 0.62532 0.66175 1.00000
  Bi2 Bi 0.68061 0.29013 0.82612 1.00000
  Pb1 Pb 0.03828 0.99130 0.99318 1.00000
  Pb2 Pb 0.36616 0.65842 0.15935 1.00000
  Pb3 Pb 0.69974 0.32433 0.32358 1.00000
  Pb4 Pb 0.04183 0.99870 0.49170 1.00000
  O1 O 0.87342 0.22294 0.17371 1.00000
  O2 O 0.34682 0.17702 0.13204 1.00000
  O3 O 0.82154 0.69377 0.14860 1.00000
  O4 O 0.75850 0.88812 0.34437 1.00000
  O5 O 0.25408 0.84842 0.30108 1.00000
  O6 O 0.28738 0.36832 0.31990 1.00000
  O7 O 0.52353 0.55065 0.51271 1.00000
  O8 O 0.99842 0.51606 0.46340 1.00000
  O9 O 0.48929 0.03525 0.48784 1.00000
  O10 O 0.93138 0.21027 0.63148 1.00000
  O11 O 0.44312 0.24823 0.67588 1.00000
  O12 O 0.95996 0.70118 0.64487 1.00000
  O13 O 0.23335 0.91176 0.84336 1.00000
  O14 O 0.66893 0.86560 0.80022 1.00000
  O15 O 0.16628 0.38932 0.81297 1.00000
  O16 O 0.57598 0.50737 0.96044 1.00000
  O17 O 0.09923 0.56290 0.00612 1.00000
  O18 O 0.62632 0.04073 0.97857 1.00000

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