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Th(H2Pt)2

Alexandria ALEX

Alex-ID: agm006422158 · Space group: I-42d (#122)

Basic Information

Formula
Th(H2Pt)2
Alex-ID
agm006422158
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
162.18
ų
Cell a
6.1158
Å
Cell b
6.1158
Å
Cell c
6.1158
Å
α angle
101.12
°
β angle
101.12
°
γ angle
127.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(H2Pt)2
Th
2.00 · 14.3%
H
8.00 · 57.1%
Pt
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0751
eV/atom
Formation energy
-0.4963
eV/atom
Corrected total energy
-72.0624
eV
Raw total energy
-72.0624
eV

Electronic Structure

Indirect band gap
0.0591
eV
Direct band gap
0.2159
eV
DOS at Fermi level
2.0743
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1004_spg43

Decomposition

Th4H15 Th(HPt)3 H2

Computed at

2024-02-27 18:41:42.507559

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: agm006422158).

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 agm006422158
data_agm006422158
_cell_length_a     6.11583
_cell_length_b     6.11583
_cell_length_c     6.11583
_cell_angle_alpha  101.12295
_cell_angle_beta   101.12295
_cell_angle_gamma  127.89163
_cell_volume       162.18084
_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 0.50000 0.50000 0.00000 1.00000
  Th2 Th 0.75000 0.25000 0.50000 1.00000
  H1 H 0.91386 0.08127 0.77078 1.00000
  H2 H 0.33614 0.60692 0.66740 1.00000
  H3 H 0.31048 0.14308 0.22922 1.00000
  H4 H 0.91873 0.68952 0.83260 1.00000
  H5 H 0.85692 0.08614 0.16740 1.00000
  H6 H 0.93952 0.66873 0.33260 1.00000
  H7 H 0.39308 0.06048 0.72922 1.00000
  H8 H 0.33127 0.66386 0.27078 1.00000
  Pt1 Pt 0.12500 0.67205 0.04705 1.00000
  Pt2 Pt 0.62500 0.07795 0.95295 1.00000
  Pt3 Pt 0.32795 0.37500 0.45295 1.00000
  Pt4 Pt 0.92205 0.87500 0.54705 1.00000
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