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TaIn(H3Os)2

Alexandria ALEX

Alex-ID: agm007682155 · Space group: C2/m (#12)

Basic Information

Formula
TaIn(H3Os)2
Alex-ID
agm007682155
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
98.42
ų
Cell a
4.1331
Å
Cell b
4.7511
Å
Cell c
5.9394
Å
α angle
86.74
°
β angle
110.12
°
γ angle
115.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaIn(H3Os)2
Ta
1.00 · 10.0%
In
1.00 · 10.0%
H
6.00 · 60.0%
Os
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2630
eV/atom
Formation energy
0.1382
eV/atom
Corrected total energy
-55.1380
eV
Raw total energy
-55.1380
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0781
eV
DOS at Fermi level
1.6444
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_32_spg12

Decomposition

Ta3Os4 InH6Os Ta2H2Os In

Computed at

2025-05-29 03:54:22

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: agm007682155).

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 agm007682155
data_agm007682155
_cell_length_a     4.13305
_cell_length_b     4.75113
_cell_length_c     5.93941
_cell_angle_alpha  86.74399
_cell_angle_beta   110.12365
_cell_angle_gamma  115.32846
_cell_volume       98.42013
_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
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  H1 H 0.63536 0.07986 0.69579 1.00000
  H2 H 0.65388 0.23044 0.08542 1.00000
  H3 H 0.85234 0.91867 0.30272 1.00000
  H4 H 0.36464 0.92014 0.30421 1.00000
  H5 H 0.34612 0.76956 0.91458 1.00000
  H6 H 0.14766 0.08133 0.69728 1.00000
  Os1 Os 0.60175 0.37109 0.82943 1.00000
  Os2 Os 0.39825 0.62891 0.17057 1.00000
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