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MnSn(H4Os)2

Alexandria ALEX

Alex-ID: agm007604268 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
MnSn(H4Os)2
Alex-ID
agm007604268
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
113.92
ų
Cell a
4.9244
Å
Cell b
5.0217
Å
Cell c
5.4608
Å
α angle
105.68
°
β angle
91.04
°
γ angle
117.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnSn(H4Os)2
Mn
1.00 · 8.3%
Sn
1.00 · 8.3%
H
8.00 · 66.7%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2780
eV/atom
Formation energy
0.2087
eV/atom
Corrected total energy
-59.0449
eV
Raw total energy
-59.0449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0267
eV
DOS at Fermi level
3.1013
Total magnetisation
2.9239
μB

Additional Information

Prototype ID

ABC2D8_209_spg12

Decomposition

MnH2 SnH6Os Os

Computed at

2024-03-16 04:29:33.373474

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: agm007604268).

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 agm007604268
data_agm007604268
_cell_length_a     4.92445
_cell_length_b     5.02173
_cell_length_c     5.46081
_cell_angle_alpha  105.67956
_cell_angle_beta   91.03670
_cell_angle_gamma  117.31139
_cell_volume       113.91842
_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 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.00000 0.50000 0.50000 1.00000
  H1 H 0.42478 0.80473 0.32824 1.00000
  H2 H 0.01953 0.72250 0.14609 1.00000
  H3 H 0.57522 0.19527 0.67176 1.00000
  H4 H 0.39427 0.40839 0.16015 1.00000
  H5 H 0.60573 0.59161 0.83985 1.00000
  H6 H 0.66652 0.04070 0.15232 1.00000
  H7 H 0.33348 0.95930 0.84768 1.00000
  H8 H 0.98047 0.27750 0.85391 1.00000
  Os1 Os 0.33255 0.67580 0.00913 1.00000
  Os2 Os 0.66745 0.32420 0.99087 1.00000
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