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Mn2SnH6Pb

Alexandria ALEX

Alex-ID: agm007903608 · Space group: C2/c (#15)

Basic Information

Formula
Mn2SnH6Pb
Alex-ID
agm007903608
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
198.88
ų
Cell a
6.9773
Å
Cell b
6.9773
Å
Cell c
4.8997
Å
α angle
77.11
°
β angle
77.11
°
γ angle
113.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2SnH6Pb
Mn
4.00 · 20.0%
Sn
2.00 · 10.0%
H
12.00 · 60.0%
Pb
2.00 · 10.0%

Energy & Stability

Energy above hull
0.2759
eV/atom
Formation energy
0.2060
eV/atom
Corrected total energy
-86.8576
eV
Raw total energy
-86.8576
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0476
eV
DOS at Fermi level
5.7732
Total magnetisation
4.9057
μB

Additional Information

Prototype ID

ABC2D6_1148_spg15

Decomposition

MnH2 SnH2 SnH8Pb3 Mn4H3

Computed at

2024-02-09 10:10:04

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: agm007903608).

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 agm007903608
data_agm007903608
_cell_length_a     6.97729
_cell_length_b     6.97729
_cell_length_c     4.89973
_cell_angle_alpha  77.11402
_cell_angle_beta   77.11402
_cell_angle_gamma  113.96501
_cell_volume       198.87661
_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 0.88720 0.69628 0.33836 1.00000
  Mn2 Mn 0.30372 0.11280 0.16164 1.00000
  Mn3 Mn 0.11280 0.30372 0.66164 1.00000
  Mn4 Mn 0.69628 0.88720 0.83836 1.00000
  Sn1 Sn 0.70381 0.29619 0.75000 1.00000
  Sn2 Sn 0.29619 0.70381 0.25000 1.00000
  H1 H 0.51171 0.85810 0.69398 1.00000
  H2 H 0.14190 0.48829 0.80602 1.00000
  H3 H 0.48829 0.14190 0.30602 1.00000
  H4 H 0.85810 0.51171 0.19398 1.00000
  H5 H 0.72848 0.70735 0.66186 1.00000
  H6 H 0.29265 0.27152 0.83814 1.00000
  H7 H 0.27152 0.29265 0.33814 1.00000
  H8 H 0.70735 0.72848 0.16186 1.00000
  H9 H 0.52871 0.63192 0.94770 1.00000
  H10 H 0.36808 0.47129 0.55230 1.00000
  H11 H 0.47129 0.36808 0.05230 1.00000
  H12 H 0.63192 0.52871 0.44770 1.00000
  Pb1 Pb 0.11148 0.88852 0.75000 1.00000
  Pb2 Pb 0.88852 0.11148 0.25000 1.00000
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