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ThH6Pt5

Alexandria ALEX

Alex-ID: agm007347035 · Space group: P3m1 (#156)

Basic Information

Formula
ThH6Pt5
Alex-ID
agm007347035
Elements
3
Sites
12
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
135.81
ų
Cell a
5.5159
Å
Cell b
5.5159
Å
Cell c
5.1544
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

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
0.1274
eV/atom
Formation energy
-0.2908
eV/atom
Corrected total energy
-60.7904
eV
Raw total energy
-60.7904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
4.2298
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_12_spg156

Decomposition

Th(HPt)3 ThPt5 H3Pt

Computed at

2024-03-15 23:03:58.291963

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: agm007347035).

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 agm007347035
data_agm007347035
_cell_length_a     5.51593
_cell_length_b     5.51593
_cell_length_c     5.15436
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       135.81342
_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 0.33333 0.66667 0.06524 1.00000
  H1 H 0.33177 0.16589 0.80023 1.00000
  H2 H 0.83411 0.16589 0.80023 1.00000
  H3 H 0.83411 0.66823 0.80023 1.00000
  H4 H 0.05796 0.52898 0.47915 1.00000
  H5 H 0.47102 0.52898 0.47915 1.00000
  H6 H 0.47102 0.94204 0.47915 1.00000
  Pt1 Pt 0.32249 0.16125 0.44448 1.00000
  Pt2 Pt 0.83875 0.16125 0.44448 1.00000
  Pt3 Pt 0.83875 0.67751 0.44448 1.00000
  Pt4 Pt 0.66667 0.33333 0.98584 1.00000
  Pt5 Pt 0.00000 0.00000 0.98308 1.00000
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