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MnSn2H6Au

Alexandria ALEX

Alex-ID: agm007404230 · Space group: Cm (#8)

Basic Information

Formula
MnSn2H6Au
Alex-ID
agm007404230
Elements
4
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
115.71
ų
Cell a
4.4176
Å
Cell b
4.5250
Å
Cell c
7.0413
Å
α angle
77.53
°
β angle
71.90
°
γ angle
60.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnSn2H6Au
Mn
1.00 · 10.0%
Sn
2.00 · 20.0%
H
6.00 · 60.0%
Au
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1010
eV/atom
Formation energy
0.0263
eV/atom
Corrected total energy
-39.6282
eV
Raw total energy
-39.6282
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4262
eV
DOS at Fermi level
0.8661
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_740_spg1

Decomposition

MnH2 SnH2 H2 SnAu

Computed at

2024-02-07 23:32:40

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: agm007404230).

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 agm007404230
data_agm007404230
_cell_length_a     4.41759
_cell_length_b     4.52501
_cell_length_c     7.04128
_cell_angle_alpha  77.53229
_cell_angle_beta   71.90292
_cell_angle_gamma  60.14233
_cell_volume       115.71063
_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 0.94021 0.05789 0.06226 1.00000
  Sn1 Sn 0.74616 0.03854 0.46992 1.00000
  Sn2 Sn 0.62413 0.72345 0.03531 1.00000
  H1 H 0.71659 0.19607 0.89375 1.00000
  H2 H 0.53916 0.21907 0.19079 1.00000
  H3 H 0.04922 0.21838 0.19145 1.00000
  H4 H 0.03657 0.72617 0.20927 1.00000
  H5 H 0.15776 0.76517 0.91796 1.00000
  H6 H 0.19647 0.18785 0.89316 1.00000
  Au1 Au 0.99167 0.36843 0.64213 1.00000
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