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TaSn(H4Ru)2

Alexandria ALEX

Alex-ID: agm007478221 · Space group: C2/m (#12)

Basic Information

Formula
TaSn(H4Ru)2
Alex-ID
agm007478221
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
96.60
ų
Cell a
4.6239
Å
Cell b
4.6239
Å
Cell c
6.6100
Å
α angle
80.74
°
β angle
80.74
°
γ angle
43.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaSn(H4Ru)2
Ta
1.00 · 8.3%
Sn
1.00 · 8.3%
H
8.00 · 66.7%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1765
eV/atom
Formation energy
0.0635
eV/atom
Corrected total energy
-59.5625
eV
Raw total energy
-59.5625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2818
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_38_spg12

Decomposition

TaH5 SnH2Ru TaHRu3 H2

Computed at

2024-10-14 17:14:45.112036

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: agm007478221).

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 agm007478221
data_agm007478221
_cell_length_a     4.62390
_cell_length_b     4.62390
_cell_length_c     6.61000
_cell_angle_alpha  80.74466
_cell_angle_beta   80.74466
_cell_angle_gamma  43.94925
_cell_volume       96.59595
_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 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.11475 0.11475 0.43690 1.00000
  H2 H 0.32051 0.32051 0.75190 1.00000
  H3 H 0.88525 0.88525 0.56310 1.00000
  H4 H 0.67949 0.67949 0.24810 1.00000
  H5 H 0.38705 0.88374 0.66832 1.00000
  H6 H 0.61295 0.11626 0.33168 1.00000
  H7 H 0.88374 0.38705 0.66832 1.00000
  H8 H 0.11626 0.61295 0.33168 1.00000
  Ru1 Ru 0.75836 0.75836 0.79968 1.00000
  Ru2 Ru 0.24164 0.24164 0.20032 1.00000
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