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ThH6Pt5

Alexandria ALEX

Alex-ID: agm006576216 · Space group: P-1 (#2)

Basic Information

Formula
ThH6Pt5
Alex-ID
agm006576216
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
138.52
ų
Cell a
5.3030
Å
Cell b
5.5353
Å
Cell c
5.0940
Å
α angle
95.97
°
β angle
84.68
°
γ angle
111.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThH6Pt5
Th
1.00 · 8.3%
H
6.00 · 50.0%
Pt
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1540
eV/atom
Formation energy
-0.2641
eV/atom
Corrected total energy
-60.4704
eV
Raw total energy
-60.4704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0946
eV
DOS at Fermi level
3.5374
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_340_spg12

Decomposition

Th(HPt)3 ThPt5 H3Pt

Computed at

2024-02-28 16:51:14.117310

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: agm006576216).

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 agm006576216
data_agm006576216
_cell_length_a     5.30304
_cell_length_b     5.53526
_cell_length_c     5.09400
_cell_angle_alpha  95.97366
_cell_angle_beta   84.67632
_cell_angle_gamma  111.07429
_cell_volume       138.52187
_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
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  H1 H 0.29146 0.43161 0.76904 1.00000
  H2 H 0.58361 0.15247 0.19410 1.00000
  H3 H 0.70026 0.59022 0.69624 1.00000
  H4 H 0.29974 0.40978 0.30376 1.00000
  H5 H 0.41639 0.84753 0.80590 1.00000
  H6 H 0.70854 0.56839 0.23096 1.00000
  Pt1 Pt 0.31122 0.63002 0.06089 1.00000
  Pt2 Pt 0.03973 0.27423 0.53158 1.00000
  Pt3 Pt 0.50000 0.00000 0.50000 1.00000
  Pt4 Pt 0.96027 0.72577 0.46842 1.00000
  Pt5 Pt 0.68878 0.36998 0.93911 1.00000
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