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MnCoH6Pb

Alexandria ALEX

Alex-ID: agm007004366 · Space group: Cm (#8)

Basic Information

Formula
MnCoH6Pb
Alex-ID
agm007004366
Elements
4
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
86.23
ų
Cell a
4.6458
Å
Cell b
4.6458
Å
Cell c
6.5593
Å
α angle
53.53
°
β angle
53.53
°
γ angle
55.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCoH6Pb
Mn
1.00 · 11.1%
Co
1.00 · 11.1%
H
6.00 · 66.7%
Pb
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1374
eV/atom
Formation energy
0.0655
eV/atom
Corrected total energy
-38.8504
eV
Raw total energy
-38.8504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1096
eV
DOS at Fermi level
2.1889
Total magnetisation
3.9466
μB

Additional Information

Prototype ID

ABCD6_20_spg1

Decomposition

MnCo3H4 Mn4H3 Pb H6Pb

Computed at

2024-07-09 19:38:00.877176

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: agm007004366).

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 agm007004366
data_agm007004366
_cell_length_a     4.64584
_cell_length_b     4.64584
_cell_length_c     6.55933
_cell_angle_alpha  53.52659
_cell_angle_beta   53.52659
_cell_angle_gamma  55.21775
_cell_volume       86.23367
_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 0.35569 0.35569 0.52344 1.00000
  Co1 Co 0.66728 0.66728 0.52633 1.00000
  H1 H 0.41193 0.87565 0.74428 1.00000
  H2 H 0.08816 0.66711 0.31303 1.00000
  H3 H 0.32526 0.80187 0.45523 1.00000
  H4 H 0.66711 0.08816 0.31303 1.00000
  H5 H 0.80187 0.32526 0.45523 1.00000
  H6 H 0.87565 0.41193 0.74428 1.00000
  Pb1 Pb 0.80714 0.80714 0.92267 1.00000
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