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TmSi(H4Os)2

Alexandria ALEX

Alex-ID: agm007454296 · Space group: C2/m (#12)

Basic Information

Formula
TmSi(H4Os)2
Alex-ID
agm007454296
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
94.19
ų
Cell a
4.2059
Å
Cell b
4.2121
Å
Cell c
6.3936
Å
α angle
71.20
°
β angle
71.41
°
γ angle
63.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmSi(H4Os)2
Tm
1.00 · 8.3%
Si
1.00 · 8.3%
H
8.00 · 66.7%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1991
eV/atom
Formation energy
-0.1751
eV/atom
Corrected total energy
-60.3727
eV
Raw total energy
-60.3727
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3389
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_303_spg148

Decomposition

TmH5Os SiH20 Si3Os2 Os

Computed at

2025-05-27 08:44:39

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: agm007454296).

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 agm007454296
data_agm007454296
_cell_length_a     4.20593
_cell_length_b     4.21211
_cell_length_c     6.39358
_cell_angle_alpha  71.20096
_cell_angle_beta   71.40567
_cell_angle_gamma  63.91640
_cell_volume       94.19068
_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
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  H1 H 0.96310 0.44772 0.67085 1.00000
  H2 H 0.53663 0.53312 0.13983 1.00000
  H3 H 0.03690 0.55228 0.32915 1.00000
  H4 H 0.46337 0.46688 0.86017 1.00000
  H5 H 0.55692 0.03400 0.32827 1.00000
  H6 H 0.44308 0.96600 0.67173 1.00000
  H7 H 0.03800 0.03688 0.32371 1.00000
  H8 H 0.96200 0.96312 0.67629 1.00000
  Os1 Os 0.28014 0.27862 0.14059 1.00000
  Os2 Os 0.71986 0.72138 0.85941 1.00000
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