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TaH8Pt

Alexandria ALEX

Alex-ID: agm081394017 · Space group: P1 (#1)

Basic Information

Formula
TaH8Pt
Alex-ID
agm081394017
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
103.55
ų
Cell a
5.8711
Å
Cell b
4.7450
Å
Cell c
4.7151
Å
α angle
58.73
°
β angle
68.33
°
γ angle
73.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaH8Pt
Ta
1.00 · 10.0%
H
8.00 · 80.0%
Pt
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1648
eV/atom
Formation energy
0.0200
eV/atom
Corrected total energy
-43.6581
eV
Raw total energy
-43.6581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1864
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC8_362_spg8

Decomposition

TaH5 TaPt2 H2

Computed at

2025-05-28 04:19:09

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: agm081394017).

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 agm081394017
data_agm081394017
_cell_length_a     5.87110
_cell_length_b     4.74499
_cell_length_c     4.71509
_cell_angle_alpha  58.72686
_cell_angle_beta   68.33030
_cell_angle_gamma  73.20561
_cell_volume       103.54976
_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 0.21441 0.69886 0.49782 1.00000
  H1 H 0.38768 0.03472 0.02626 1.00000
  H2 H 0.43186 0.95033 0.42786 1.00000
  H3 H 0.54297 0.41041 0.39200 1.00000
  H4 H 0.24365 0.59916 0.98541 1.00000
  H5 H 0.58341 0.59609 0.28377 1.00000
  H6 H 0.99527 0.01950 0.64633 1.00000
  H7 H 0.89453 0.82734 0.52277 1.00000
  H8 H 0.00679 0.34248 0.88297 1.00000
  Pt1 Pt 0.19941 0.02112 0.83479 1.00000
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