Mn2(H3Pb)3

Alexandria ALEX

Alex-ID: agm006364512 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula

Mn2(H3Pb)3

Alex-ID

agm006364512

Elements

Sites

Space group

P6_3/mmc (#194)

Crystal system

hexagonal

Volume

303.91

Å³

Cell a

5.2594

Cell b

5.2594

Cell c

12.6864

α angle

90.00

β angle

90.00

γ angle

120.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mn2(H3Pb)3

6.00 · 21.4%

18.00 · 64.3%

4.00 · 14.3%

Energy & Stability

Energy above hull

0.1700

eV/atom

Formation energy

0.1087

eV/atom

Corrected total energy

-114.1994

Raw total energy

-114.1994

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0058

DOS at Fermi level

8.0729

Total magnetisation

5.5373

μB

Additional Information

Prototype ID

A2B3C9_310_spg194

Decomposition

H6Pb Mn4H3 Pb

Computed at

2023-12-22 11:22:09

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: agm006364512).

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 agm006364512
data_agm006364512
_cell_length_a     5.25941
_cell_length_b     5.25941
_cell_length_c     12.68637
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       303.90765
_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
  Pb1 Pb 0.00000 0.00000 0.75000 1.00000
  Pb2 Pb 0.00000 0.00000 0.25000 1.00000
  Pb3 Pb 0.66667 0.33333 0.92313 1.00000
  Pb4 Pb 0.33333 0.66667 0.07687 1.00000
  Pb5 Pb 0.33333 0.66667 0.42313 1.00000
  Pb6 Pb 0.66667 0.33333 0.57687 1.00000
  H1 H 0.46731 0.93457 0.75000 1.00000
  H2 H 0.06543 0.53269 0.75000 1.00000
  H3 H 0.46729 0.53271 0.75000 1.00000
  H4 H 0.53269 0.06543 0.25000 1.00000
  H5 H 0.93457 0.46731 0.25000 1.00000
  H6 H 0.53271 0.46729 0.25000 1.00000
  H7 H 0.17579 0.35159 0.91093 1.00000
  H8 H 0.64841 0.82421 0.91093 1.00000
  H9 H 0.17579 0.82421 0.91092 1.00000
  H10 H 0.82421 0.64841 0.08907 1.00000
  H11 H 0.35159 0.17579 0.08907 1.00000
  H12 H 0.82421 0.17579 0.08908 1.00000
  H13 H 0.82421 0.64841 0.41093 1.00000
  H14 H 0.35159 0.17579 0.41093 1.00000
  H15 H 0.82421 0.17579 0.41092 1.00000
  H16 H 0.17579 0.35159 0.58907 1.00000
  H17 H 0.64841 0.82421 0.58907 1.00000
  H18 H 0.17579 0.82421 0.58908 1.00000
  Mn1 Mn 0.66667 0.33333 0.15142 1.00000
  Mn2 Mn 0.33333 0.66667 0.84858 1.00000
  Mn3 Mn 0.33333 0.66667 0.65142 1.00000
  Mn4 Mn 0.66667 0.33333 0.34858 1.00000

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