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SrTa(H4Pt)2

Alexandria ALEX

Alex-ID: agm007398185 · Space group: P-1 (#2)

Basic Information

Formula
SrTa(H4Pt)2
Alex-ID
agm007398185
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
116.23
ų
Cell a
5.0884
Å
Cell b
4.9317
Å
Cell c
6.2955
Å
α angle
68.94
°
β angle
67.03
°
γ angle
54.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTa(H4Pt)2
Sr
1.00 · 8.3%
Ta
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1844
eV/atom
Formation energy
-0.2886
eV/atom
Corrected total energy
-55.0991
eV
Raw total energy
-55.0991
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3048
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_303_spg148

Decomposition

TaH5 TaH2 TaPt2 SrH6Pt

Computed at

2024-02-08 18:27:47

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: agm007398185).

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 agm007398185
data_agm007398185
_cell_length_a     5.08843
_cell_length_b     4.93165
_cell_length_c     6.29551
_cell_angle_alpha  68.94076
_cell_angle_beta   67.02555
_cell_angle_gamma  54.26865
_cell_volume       116.23253
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Ta1 Ta 0.50000 0.50000 0.50000 1.00000
  H1 H 0.15851 0.95103 0.58134 1.00000
  H2 H 0.43376 0.47591 0.20942 1.00000
  H3 H 0.84149 0.04897 0.41866 1.00000
  H4 H 0.89474 0.44171 0.23422 1.00000
  H5 H 0.10526 0.55829 0.76578 1.00000
  H6 H 0.46072 0.88995 0.22417 1.00000
  H7 H 0.53928 0.11005 0.77583 1.00000
  H8 H 0.56624 0.52409 0.79058 1.00000
  Pt1 Pt 0.23861 0.23821 0.37018 1.00000
  Pt2 Pt 0.76139 0.76179 0.62982 1.00000
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