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Ta2Cu3SiH12

Alexandria ALEX

Alex-ID: agm006604635 · Space group: R-3m (#166)

Basic Information

Formula
Ta2Cu3SiH12
Alex-ID
agm006604635
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
133.56
ų
Cell a
7.2765
Å
Cell b
7.2765
Å
Cell c
7.2765
Å
α angle
38.41
°
β angle
38.41
°
γ angle
38.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Cu3SiH12
Ta
2.00 · 11.1%
Cu
3.00 · 16.7%
Si
1.00 · 5.6%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.4703
eV/atom
Formation energy
0.3202
eV/atom
Corrected total energy
-74.7222
eV
Raw total energy
-74.7222
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1869
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_98_spg166

Decomposition

TaH2 Ta2SiH SiH20 Cu

Computed at

2024-08-07 18:30:06.035298

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: agm006604635).

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 agm006604635
data_agm006604635
_cell_length_a     7.27653
_cell_length_b     7.27653
_cell_length_c     7.27653
_cell_angle_alpha  38.40518
_cell_angle_beta   38.40518
_cell_angle_gamma  38.40518
_cell_volume       133.56453
_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 0.37375 0.37375 0.37375 1.00000
  Ta2 Ta 0.62625 0.62625 0.62625 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Cu3 Cu 0.00000 0.50000 0.00000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  H1 H 0.71804 0.22623 0.71804 1.00000
  H2 H 0.16209 0.55760 0.16209 1.00000
  H3 H 0.55760 0.16209 0.16209 1.00000
  H4 H 0.22623 0.71804 0.71804 1.00000
  H5 H 0.16209 0.16209 0.55760 1.00000
  H6 H 0.71804 0.71804 0.22623 1.00000
  H7 H 0.28196 0.77377 0.28196 1.00000
  H8 H 0.83791 0.44240 0.83791 1.00000
  H9 H 0.44240 0.83791 0.83791 1.00000
  H10 H 0.77377 0.28196 0.28196 1.00000
  H11 H 0.83791 0.83791 0.44240 1.00000
  H12 H 0.28196 0.28196 0.77377 1.00000
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