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Ta(H4Pt)3

Alexandria ALEX

Alex-ID: agm007307377 · Space group: R3c (#161)

Alexandria Database API

Basic Information

Formula
Ta(H4Pt)3
Alex-ID
agm007307377
Elements
3
Sites
32
Space group
R3c (#161)
Crystal system
trigonal
Volume
298.14
ų
Cell a
6.9182
Å
Cell b
6.9182
Å
Cell c
6.9182
Å
α angle
73.84
°
β angle
73.84
°
γ angle
73.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta(H4Pt)3
Ta
2.00 · 6.3%
H
24.00 · 75.0%
Pt
6.00 · 18.8%

Energy & Stability

Energy above hull
0.2829
eV/atom
Formation energy
0.1083
eV/atom
Corrected total energy
-134.5206
eV
Raw total energy
-134.5206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4234
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C12_262_spg161

Decomposition

TaPt3 H2

Computed at

2024-02-09 04:26:46

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: agm007307377).

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 agm007307377
data_agm007307377
_cell_length_a     6.91823
_cell_length_b     6.91823
_cell_length_c     6.91823
_cell_angle_alpha  73.83850
_cell_angle_beta   73.83850
_cell_angle_gamma  73.83850
_cell_volume       298.13721
_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 0.05713 0.05713 0.05713 1.00000
  Ta2 Ta 0.55713 0.55713 0.55713 1.00000
  H1 H 0.16788 0.33790 0.48107 1.00000
  H2 H 0.29949 0.09010 0.73214 1.00000
  H3 H 0.11561 0.30162 0.41892 1.00000
  H4 H 0.00633 0.35223 0.81087 1.00000
  H5 H 0.50633 0.31087 0.85223 1.00000
  H6 H 0.61561 0.91892 0.80162 1.00000
  H7 H 0.79949 0.23214 0.59010 1.00000
  H8 H 0.30162 0.41892 0.11561 1.00000
  H9 H 0.66788 0.98107 0.83790 1.00000
  H10 H 0.73214 0.29949 0.09010 1.00000
  H11 H 0.85223 0.50633 0.31087 1.00000
  H12 H 0.98107 0.83790 0.66788 1.00000
  H13 H 0.91892 0.80162 0.61561 1.00000
  H14 H 0.48107 0.16788 0.33790 1.00000
  H15 H 0.35223 0.81087 0.00633 1.00000
  H16 H 0.23214 0.59010 0.79949 1.00000
  H17 H 0.59010 0.79949 0.23214 1.00000
  H18 H 0.80162 0.61561 0.91892 1.00000
  H19 H 0.83790 0.66788 0.98107 1.00000
  H20 H 0.81087 0.00633 0.35223 1.00000
  H21 H 0.31087 0.85223 0.50633 1.00000
  H22 H 0.33790 0.48107 0.16788 1.00000
  H23 H 0.09010 0.73214 0.29949 1.00000
  H24 H 0.41892 0.11561 0.30162 1.00000
  Pt1 Pt 0.77021 0.28940 0.83147 1.00000
  Pt2 Pt 0.27021 0.33147 0.78940 1.00000
  Pt3 Pt 0.78940 0.27021 0.33147 1.00000
  Pt4 Pt 0.28940 0.83147 0.77021 1.00000
  Pt5 Pt 0.83147 0.77021 0.28940 1.00000
  Pt6 Pt 0.33147 0.78940 0.27021 1.00000
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