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SnMo(H4Os)2

Alexandria ALEX

Alex-ID: agm007477570 · Space group: P-1 (#2)

Basic Information

Formula
SnMo(H4Os)2
Alex-ID
agm007477570
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
119.47
ų
Cell a
5.2053
Å
Cell b
4.5842
Å
Cell c
5.7867
Å
α angle
85.58
°
β angle
113.46
°
γ angle
74.57
°

Composition

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

Energy & Stability

Energy above hull
0.2035
eV/atom
Formation energy
0.1414
eV/atom
Corrected total energy
-61.5139
eV
Raw total energy
-61.5139
eV

Electronic Structure

Indirect band gap
0.1852
eV
Direct band gap
0.4491
eV
DOS at Fermi level
1.1132
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_209_spg12

Decomposition

MoOs7 SnH6Os Mo2H3 H2

Computed at

2024-10-22 10:30:01.856573

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: agm007477570).

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 agm007477570
data_agm007477570
_cell_length_a     5.20528
_cell_length_b     4.58419
_cell_length_c     5.78669
_cell_angle_alpha  85.58397
_cell_angle_beta   113.45809
_cell_angle_gamma  74.57495
_cell_volume       119.46738
_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
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.50000 0.00000 0.50000 1.00000
  H1 H 0.78120 0.65608 0.78284 1.00000
  H2 H 0.68561 0.52983 0.07425 1.00000
  H3 H 0.21880 0.34392 0.21716 1.00000
  H4 H 0.31439 0.47017 0.92575 1.00000
  H5 H 0.25536 0.83433 0.61634 1.00000
  H6 H 0.74464 0.16567 0.38366 1.00000
  H7 H 0.72590 0.74373 0.34934 1.00000
  H8 H 0.27410 0.25627 0.65066 1.00000
  Os1 Os 0.47944 0.53377 0.25517 1.00000
  Os2 Os 0.52056 0.46623 0.74483 1.00000
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