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SmTa(H3Os)2

Alexandria ALEX

Alex-ID: agm007805812 · Space group: C2/c (#15)

Basic Information

Formula
SmTa(H3Os)2
Alex-ID
agm007805812
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
214.23
ų
Cell a
6.9831
Å
Cell b
6.9831
Å
Cell c
6.6159
Å
α angle
72.50
°
β angle
72.50
°
γ angle
122.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmTa(H3Os)2
Sm
2.00 · 10.0%
Ta
2.00 · 10.0%
H
12.00 · 60.0%
Os
4.00 · 20.0%

Energy & Stability

Energy above hull
0.3054
eV/atom
Formation energy
-0.1207
eV/atom
Corrected total energy
-119.3616
eV
Raw total energy
-119.3616
eV

Electronic Structure

Indirect band gap
0.3297
eV
Direct band gap
0.4119
eV
DOS at Fermi level
0.1297
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1251_spg15

Decomposition

TaOs7 Ta2H2Os SmH5Os H2

Computed at

2024-03-16 01:02:10.525959

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: agm007805812).

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 agm007805812
data_agm007805812
_cell_length_a     6.98305
_cell_length_b     6.98305
_cell_length_c     6.61589
_cell_angle_alpha  72.49629
_cell_angle_beta   72.49629
_cell_angle_gamma  122.07685
_cell_volume       214.23316
_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
  Sm1 Sm 0.63796 0.36204 0.75000 1.00000
  Sm2 Sm 0.36204 0.63796 0.25000 1.00000
  Ta1 Ta 0.03131 0.96869 0.75000 1.00000
  Ta2 Ta 0.96869 0.03131 0.25000 1.00000
  H1 H 0.83657 0.33046 0.41306 1.00000
  H2 H 0.66954 0.16343 0.08694 1.00000
  H3 H 0.16343 0.66954 0.58694 1.00000
  H4 H 0.33046 0.83657 0.91306 1.00000
  H5 H 0.29049 0.36974 0.64854 1.00000
  H6 H 0.63026 0.70951 0.85146 1.00000
  H7 H 0.70951 0.63026 0.35146 1.00000
  H8 H 0.36974 0.29049 0.14854 1.00000
  H9 H 0.13873 0.40751 0.00884 1.00000
  H10 H 0.59249 0.86127 0.49116 1.00000
  H11 H 0.86127 0.59249 0.99116 1.00000
  H12 H 0.40751 0.13873 0.50884 1.00000
  Os1 Os 0.27229 0.98300 0.36075 1.00000
  Os2 Os 0.01700 0.72771 0.13925 1.00000
  Os3 Os 0.72771 0.01700 0.63925 1.00000
  Os4 Os 0.98300 0.27229 0.86075 1.00000
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