NbSn(H4Os)2

Alexandria ALEX

Alex-ID: agm007477345 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

NbSn(H4Os)2

Alex-ID

agm007477345

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

116.58

Å³

Cell a

4.6772

Cell b

4.6491

Cell c

5.5859

α angle

79.89

β angle

100.00

γ angle

83.86

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NbSn(H4Os)2

1.00 · 8.3%

8.00 · 66.7%

2.00 · 16.7%

Energy & Stability

Energy above hull

0.2283

eV/atom

Formation energy

0.0989

eV/atom

Corrected total energy

-61.2633

Raw total energy

-61.2633

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

3.4480

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC2D8_310_spg2

Decomposition

SnH6Os NbH2 Os

Computed at

2024-03-16 04:37:55.310560

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: agm007477345).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm007477345
data_agm007477345
_cell_length_a     4.67724
_cell_length_b     4.64909
_cell_length_c     5.58594
_cell_angle_alpha  79.88674
_cell_angle_beta   99.99523
_cell_angle_gamma  83.86254
_cell_volume       116.57511
_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
  Nb1 Nb 0.50000 0.00000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.81600 0.69201 0.73932 1.00000
  H2 H 0.70916 0.43387 0.08377 1.00000
  H3 H 0.18400 0.30799 0.26068 1.00000
  H4 H 0.29084 0.56613 0.91623 1.00000
  H5 H 0.27044 0.64725 0.51176 1.00000
  H6 H 0.72956 0.35275 0.48824 1.00000
  H7 H 0.66200 0.83706 0.23196 1.00000
  H8 H 0.33800 0.16294 0.76804 1.00000
  Os1 Os 0.42888 0.56286 0.23713 1.00000
  Os2 Os 0.57112 0.43714 0.76287 1.00000

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