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SmTa2(CuH4)3

Alexandria ALEX

Alex-ID: agm006607690 · Space group: R-3m (#166)

Basic Information

Formula
SmTa2(CuH4)3
Alex-ID
agm006607690
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
146.89
ų
Cell a
6.1088
Å
Cell b
6.1088
Å
Cell c
6.1088
Å
α angle
56.17
°
β angle
56.17
°
γ angle
56.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmTa2(CuH4)3
Sm
1.00 · 5.6%
Ta
2.00 · 11.1%
Cu
3.00 · 16.7%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2646
eV/atom
Formation energy
0.0390
eV/atom
Corrected total energy
-79.0832
eV
Raw total energy
-79.0832
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0682
eV
DOS at Fermi level
3.5415
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_98_spg166

Decomposition

TaH2 SmH3 Cu CuH4

Computed at

2024-08-13 21:57:09.047896

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: agm006607690).

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 agm006607690
data_agm006607690
_cell_length_a     6.10878
_cell_length_b     6.10878
_cell_length_c     6.10878
_cell_angle_alpha  56.16651
_cell_angle_beta   56.16651
_cell_angle_gamma  56.16651
_cell_volume       146.88927
_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 0.00000 0.00000 0.00000 1.00000
  Ta1 Ta 0.39701 0.39701 0.39701 1.00000
  Ta2 Ta 0.60299 0.60299 0.60299 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
  H1 H 0.73583 0.19072 0.73583 1.00000
  H2 H 0.19000 0.53053 0.19000 1.00000
  H3 H 0.53053 0.19000 0.19000 1.00000
  H4 H 0.19072 0.73583 0.73583 1.00000
  H5 H 0.19000 0.19000 0.53053 1.00000
  H6 H 0.73583 0.73583 0.19072 1.00000
  H7 H 0.26417 0.80928 0.26417 1.00000
  H8 H 0.81000 0.46947 0.81000 1.00000
  H9 H 0.46947 0.81000 0.81000 1.00000
  H10 H 0.80928 0.26417 0.26417 1.00000
  H11 H 0.81000 0.81000 0.46947 1.00000
  H12 H 0.26417 0.26417 0.80928 1.00000
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