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Li2TaH8Pt

Alexandria ALEX

Alex-ID: agm007229074 · Space group: P-3m1 (#164)

Basic Information

Formula
Li2TaH8Pt
Alex-ID
agm007229074
Elements
4
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
84.06
ų
Cell a
4.0555
Å
Cell b
4.0555
Å
Cell c
5.9018
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2TaH8Pt
Li
2.00 · 16.7%
Ta
1.00 · 8.3%
H
8.00 · 66.7%
Pt
1.00 · 8.3%

Energy & Stability

Energy above hull
0.3171
eV/atom
Formation energy
-0.0787
eV/atom
Corrected total energy
-48.6302
eV
Raw total energy
-48.6302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0258
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_312_spg164

Decomposition

Ta2H2Pt LiTaH6 Li2H6Pt

Computed at

2024-01-28 13:46:51.837194

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: agm007229074).

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 agm007229074
data_agm007229074
_cell_length_a     4.05554
_cell_length_b     4.05554
_cell_length_c     5.90181
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       84.06451
_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
  Li1 Li 0.66667 0.33333 0.17822 1.00000
  Li2 Li 0.33333 0.66667 0.82178 1.00000
  Ta1 Ta 0.00000 0.00000 0.50000 1.00000
  H1 H 0.83088 0.66176 0.78247 1.00000
  H2 H 0.33824 0.16912 0.78247 1.00000
  H3 H 0.83088 0.16912 0.78247 1.00000
  H4 H 0.16912 0.33824 0.21753 1.00000
  H5 H 0.66176 0.83088 0.21753 1.00000
  H6 H 0.16912 0.83088 0.21753 1.00000
  H7 H 0.66667 0.33333 0.48465 1.00000
  H8 H 0.33333 0.66667 0.51535 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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