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NiSn(H3Os)2

Alexandria ALEX

Alex-ID: agm007459970 · Space group: C2/c (#15)

Basic Information

Formula
NiSn(H3Os)2
Alex-ID
agm007459970
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
185.04
ų
Cell a
6.2499
Å
Cell b
6.2499
Å
Cell c
4.7777
Å
α angle
85.55
°
β angle
85.55
°
γ angle
85.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiSn(H3Os)2
Ni
2.00 · 10.0%
Sn
2.00 · 10.0%
H
12.00 · 60.0%
Os
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2408
eV/atom
Formation energy
0.1638
eV/atom
Corrected total energy
-100.0925
eV
Raw total energy
-100.0925
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1004
eV
DOS at Fermi level
4.8463
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1049_spg15

Decomposition

Ni3SnH SnH6Os NiH4 Os

Computed at

2024-03-05 17:51:56.343177

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: agm007459970).

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 agm007459970
data_agm007459970
_cell_length_a     6.24992
_cell_length_b     6.24992
_cell_length_c     4.77765
_cell_angle_alpha  85.55172
_cell_angle_beta   85.55172
_cell_angle_gamma  85.62612
_cell_volume       185.03588
_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
  Ni1 Ni 0.56641 0.43359 0.25000 1.00000
  Ni2 Ni 0.43359 0.56641 0.75000 1.00000
  Sn1 Sn 0.88748 0.11252 0.25000 1.00000
  Sn2 Sn 0.11252 0.88748 0.75000 1.00000
  H1 H 0.40188 0.92363 0.19112 1.00000
  H2 H 0.07637 0.59812 0.30888 1.00000
  H3 H 0.59812 0.07637 0.80888 1.00000
  H4 H 0.92363 0.40188 0.69112 1.00000
  H5 H 0.42414 0.20636 0.35826 1.00000
  H6 H 0.79364 0.57586 0.14174 1.00000
  H7 H 0.57586 0.79364 0.64174 1.00000
  H8 H 0.20636 0.42414 0.85826 1.00000
  H9 H 0.54465 0.33424 0.93973 1.00000
  H10 H 0.66576 0.45535 0.56027 1.00000
  H11 H 0.45535 0.66576 0.06027 1.00000
  H12 H 0.33424 0.54465 0.43973 1.00000
  Os1 Os 0.16391 0.32974 0.51211 1.00000
  Os2 Os 0.67026 0.83609 0.98789 1.00000
  Os3 Os 0.83609 0.67026 0.48789 1.00000
  Os4 Os 0.32974 0.16391 0.01211 1.00000
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