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Ta4H8Pt

Alexandria ALEX

Alex-ID: agm097986764 · Space group: P1 (#1)

Basic Information

Formula
Ta4H8Pt
Alex-ID
agm097986764
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
128.68
ų
Cell a
4.8952
Å
Cell b
5.5381
Å
Cell c
5.7649
Å
α angle
123.49
°
β angle
98.93
°
γ angle
86.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta4H8Pt
Ta
4.00 · 30.8%
H
8.00 · 61.5%
Pt
1.00 · 7.7%

Energy & Stability

Energy above hull
0.2194
eV/atom
Formation energy
-0.0296
eV/atom
Corrected total energy
-79.8019
eV
Raw total energy
-79.8019
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1334
eV
DOS at Fermi level
3.1062
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1956_spg6

Decomposition

TaH2 TaH5 TaPt2

Computed at

2025-06-16 01:42:47

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: agm097986764).

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 agm097986764
data_agm097986764
_cell_length_a     4.89520
_cell_length_b     5.53814
_cell_length_c     5.76487
_cell_angle_alpha  123.48791
_cell_angle_beta   98.92545
_cell_angle_gamma  86.81979
_cell_volume       128.67948
_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 0.21558 0.02741 0.07124 1.00000
  Ta2 Ta 0.90109 0.50284 0.47849 1.00000
  Ta3 Ta 0.91083 0.51392 0.96524 1.00000
  Ta4 Ta 0.16835 0.01991 0.56442 1.00000
  H1 H 0.92483 0.07777 0.29378 1.00000
  H2 H 0.63620 0.44592 0.65881 1.00000
  H3 H 0.81918 0.77645 0.36362 1.00000
  H4 H 0.40008 0.26796 0.94710 1.00000
  H5 H 0.26826 0.73810 0.16635 1.00000
  H6 H 0.16774 0.43164 0.71491 1.00000
  H7 H 0.17340 0.43790 0.24680 1.00000
  H8 H 0.23852 0.72580 0.65183 1.00000
  Pt1 Pt 0.67592 0.03437 0.87740 1.00000
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