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TiSn(H4Os)2

Alexandria ALEX

Alex-ID: agm007476143 · Space group: P-1 (#2)

Basic Information

Formula
TiSn(H4Os)2
Alex-ID
agm007476143
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
114.52
ų
Cell a
4.6944
Å
Cell b
4.5292
Å
Cell c
5.5898
Å
α angle
79.90
°
β angle
80.89
°
γ angle
95.77
°

Composition

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

Energy & Stability

Energy above hull
0.1900
eV/atom
Formation energy
-0.0024
eV/atom
Corrected total energy
-60.3036
eV
Raw total energy
-60.3036
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
2.9283
Total magnetisation
0.4280
μB

Additional Information

Prototype ID

ABC2D8_310_spg2

Decomposition

SnH6Os TiH2 Os

Computed at

2024-03-06 00:36:40.194064

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: agm007476143).

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 agm007476143
data_agm007476143
_cell_length_a     4.69439
_cell_length_b     4.52917
_cell_length_c     5.58978
_cell_angle_alpha  79.89880
_cell_angle_beta   80.88916
_cell_angle_gamma  95.77296
_cell_volume       114.51827
_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
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.00000 0.50000 0.00000 1.00000
  H1 H 0.81428 0.79914 0.26650 1.00000
  H2 H 0.70509 0.06782 0.91820 1.00000
  H3 H 0.18572 0.20086 0.73350 1.00000
  H4 H 0.29491 0.93218 0.08180 1.00000
  H5 H 0.27644 0.85890 0.48827 1.00000
  H6 H 0.72356 0.14110 0.51173 1.00000
  H7 H 0.65217 0.65420 0.77014 1.00000
  H8 H 0.34783 0.34580 0.22986 1.00000
  Os1 Os 0.42494 0.93661 0.76136 1.00000
  Os2 Os 0.57506 0.06339 0.23864 1.00000
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