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MnSnH6Pt

Alexandria ALEX

Alex-ID: agm007004476 · Space group: C2 (#5)

Basic Information

Formula
MnSnH6Pt
Alex-ID
agm007004476
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
93.86
ų
Cell a
4.7842
Å
Cell b
4.5935
Å
Cell c
4.5950
Å
α angle
107.05
°
β angle
97.92
°
γ angle
98.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnSnH6Pt
Mn
1.00 · 11.1%
Sn
1.00 · 11.1%
H
6.00 · 66.7%
Pt
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2091
eV/atom
Formation energy
0.0540
eV/atom
Corrected total energy
-38.2131
eV
Raw total energy
-38.2131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
2.0310
Total magnetisation
3.5364
μB

Additional Information

Prototype ID

ABCD6_670_spg1

Decomposition

MnH2 H2 SnPt

Computed at

2024-01-31 18:06:28

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: agm007004476).

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 agm007004476
data_agm007004476
_cell_length_a     4.78416
_cell_length_b     4.59347
_cell_length_c     4.59500
_cell_angle_alpha  107.05327
_cell_angle_beta   97.92092
_cell_angle_gamma  98.07414
_cell_volume       93.85781
_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 0.49968 0.70496 0.29496 1.00000
  Sn1 Sn 0.00022 0.90896 0.09112 1.00000
  H1 H 0.27125 0.06142 0.72776 1.00000
  H2 H 0.74847 0.61185 0.59233 1.00000
  H3 H 0.72887 0.27287 0.93797 1.00000
  H4 H 0.67029 0.10643 0.40617 1.00000
  H5 H 0.32984 0.59371 0.89398 1.00000
  H6 H 0.25125 0.40704 0.38881 1.00000
  Pt1 Pt 0.50003 0.33299 0.66710 1.00000
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